6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoronaphthalen-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[5-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-3-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C217H232FN31O20S5 — CID 158183088

IUPAC6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoronaphthalen-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[5-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-3-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(-c3cc4cccc(C(=O)Nc5nc6ccccc6s5)c4[nH]3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)(C)C)(C3)C2.Cc1c(-c2ccc(-c3ccc4c(F)ccc(C(=O)Nc5nc6ccccc6s5)c4c3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)(C)C)(C3)C2.Cc1c(-c2ccc(-c3ccc4nccc(C(=O)Nc5nc6ccccc6s5)c4c3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)(C)C)(C3)C2.Cc1c(-c2ccc(-c3cnc4cccc(C(=O)Nc5nc6ccccc6s5)c4c3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)(C)C)(C3)C2.Cc1c(-c2ccc(N3CCn4cnc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)(C)C)(C3)C2
InChIInChI=1S/C45H46FN5O4S.2C44H46N6O4S.C43H46N6O4S.C41H48N8O4S/c1-26-32(18-47-51(26)25-44-20-42(5)19-43(6,21-44)23-45(22-42,24-44)55-41(2,3)4)29-14-16-34(48-37(29)39(53)54)27-11-12-28-31(17-27)30(13-15-33(28)46)38(52)50-40-49-35-9-7-8-10-36(35)56-40;1-26-31(18-46-50(26)25-43-20-41(5)19-42(6,21-43)23-44(22-41,24-43)54-40(2,3)4)28-14-15-32(47-36(28)38(52)53)27-16-30-29(10-9-12-33(30)45-17-27)37(51)49-39-48-34-11-7-8-13-35(34)55-39;1-26-31(18-46-50(26)25-43-20-41(5)19-42(6,21-43)23-44(22-41,24-43)54-40(2,3)4)28-12-14-32(47-36(28)38(52)53)27-11-13-33-30(17-27)29(15-16-45-33)37(51)49-39-48-34-9-7-8-10-35(34)55-39;1-25-29(17-44-49(25)24-42-19-40(5)18-41(6,20-42)22-43(21-40,23-42)53-39(2,3)4)27-14-15-30(45-35(27)37(51)52)32-16-26-10-9-11-28(34(26)46-32)36(50)48-38-47-31-12-7-8-13-33(31)54-38;1-25-27(15-43-49(25)23-40-18-38(5)17-39(6,19-40)21-41(20-38,22-40)53-37(2,3)4)26-11-12-31(45-32(26)35(51)52)47-13-14-48-24-42-33(29(48)16-47)34(50)46-36-44-28-9-7-8-10-30(28)54-36/h7-18H,19-25H2,1-6H3,(H,53,54)(H,49,50,52);2*7-18H,19-25H2,1-6H3,(H,52,53)(H,48,49,51);7-17,46H,18-24H2,1-6H3,(H,51,52)(H,47,48,50);7-12,15,24H,13-14,16-23H2,1-6H3,(H,51,52)(H,44,46,50)
InChIKeyFYVHKMHLSNVYEK-UHFFFAOYSA-N
MW3773.77 g/mol
LogP48.49
Rot. Bonds40

About 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoronaphthalen-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[5-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-3-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoronaphthalen-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[5-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-3-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 158183088) has the molecular formula C217H232FN31O20S5 and a molecular weight of 3773.77 g/mol. Its IUPAC name is 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoronaphthalen-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[5-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-3-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoronaphthalen-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[5-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-3-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID158183088
Molecular FormulaC217H232FN31O20S5
Molecular Weight3773.77 g/mol
Exact Mass3770.67
IUPAC Name6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoronaphthalen-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[5-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-3-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(-c3cc4cccc(C(=O)Nc5nc6ccccc6s5)c4[nH]3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)(C)C)(C3)C2.Cc1c(-c2ccc(-c3ccc4c(F)ccc(C(=O)Nc5nc6ccccc6s5)c4c3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)(C)C)(C3)C2.Cc1c(-c2ccc(-c3ccc4nccc(C(=O)Nc5nc6ccccc6s5)c4c3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)(C)C)(C3)C2.Cc1c(-c2ccc(-c3cnc4cccc(C(=O)Nc5nc6ccccc6s5)c4c3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)(C)C)(C3)C2.Cc1c(-c2ccc(N3CCn4cnc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)(C)C)(C3)C2
InChIInChI=1S/C45H46FN5O4S.2C44H46N6O4S.C43H46N6O4S.C41H48N8O4S/c1-26-32(18-47-51(26)25-44-20-42(5)19-43(6,21-44)23-45(22-42,24-44)55-41(2,3)4)29-14-16-34(48-37(29)39(53)54)27-11-12-28-31(17-27)30(13-15-33(28)46)38(52)50-40-49-35-9-7-8-10-36(35)56-40;1-26-31(18-46-50(26)25-43-20-41(5)19-42(6,21-43)23-44(22-41,24-43)54-40(2,3)4)28-14-15-32(47-36(28)38(52)53)27-16-30-29(10-9-12-33(30)45-17-27)37(51)49-39-48-34-11-7-8-13-35(34)55-39;1-26-31(18-46-50(26)25-43-20-41(5)19-42(6,21-43)23-44(22-41,24-43)54-40(2,3)4)28-12-14-32(47-36(28)38(52)53)27-11-13-33-30(17-27)29(15-16-45-33)37(51)49-39-48-34-9-7-8-10-35(34)55-39;1-25-29(17-44-49(25)24-42-19-40(5)18-41(6,20-42)22-43(21-40,23-42)53-39(2,3)4)27-14-15-30(45-35(27)37(51)52)32-16-26-10-9-11-28(34(26)46-32)36(50)48-38-47-31-12-7-8-13-33(31)54-38;1-25-27(15-43-49(25)23-40-18-38(5)17-39(6,19-40)21-41(20-38,22-40)53-37(2,3)4)26-11-12-31(45-32(26)35(51)52)47-13-14-48-24-42-33(29(48)16-47)34(50)46-36-44-28-9-7-8-10-30(28)54-36/h7-18H,19-25H2,1-6H3,(H,53,54)(H,49,50,52);2*7-18H,19-25H2,1-6H3,(H,52,53)(H,48,49,51);7-17,46H,18-24H2,1-6H3,(H,51,52)(H,47,48,50);7-12,15,24H,13-14,16-23H2,1-6H3,(H,51,52)(H,44,46,50)
InChIKeyFYVHKMHLSNVYEK-UHFFFAOYSA-N
XLogP48.49
TPSA658.78 Ų
H-Bond Donors11
H-Bond Acceptors45
Rotatable Bonds40
Heavy Atoms274
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003773.77
LogP ≤ 548.49
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1045

Analyze 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoronaphthalen-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[5-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-3-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid with MolForge

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Related Compounds

3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]pyridine-2-carboxylic acid
CID 121376402
3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]pyridine-2-carboxylic acid
CID 121376206
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[methyl-[2-(methylamino)ethyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 121376325
6-[6-(3-aminopyrrolidin-1-yl)-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 121376448
6-[5-amino-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(methylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 121376469
3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
CID 124082585
6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 124082593
6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 124082594
6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[(3-methoxy-5,7-dimethyl-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 124082738
6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[(3-hydroxy-5,7-dimethyl-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 132221592
6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[2-(carboxyamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 132223838
6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[(3,5-dimethyl-7-methylsulfanyloxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 145416125

Frequently Asked Questions

What is the IUPAC name of 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoronaphthalen-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[5-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-3-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoronaphthalen-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[5-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-3-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 158183088) is 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoronaphthalen-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[5-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-3-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoronaphthalen-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[5-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-3-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoronaphthalen-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[5-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-3-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(-c3cc4cccc(C(=O)Nc5nc6ccccc6s5)c4[nH]3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)(C)C)(C3)C2.Cc1c(-c2ccc(-c3ccc4c(F)ccc(C(=O)Nc5nc6ccccc6s5)c4c3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)(C)C)(C3)C2.Cc1c(-c2ccc(-c3ccc4nccc(C(=O)Nc5nc6ccccc6s5)c4c3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)(C)C)(C3)C2.Cc1c(-c2ccc(-c3cnc4cccc(C(=O)Nc5nc6ccccc6s5)c4c3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)(C)C)(C3)C2.Cc1c(-c2ccc(N3CCn4cnc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)(C)C)(C3)C2.
What is the InChIKey of 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoronaphthalen-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[5-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-3-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is FYVHKMHLSNVYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46FN5O4S.2C44H46N6O4S.C43H46N6O4S.C41H48N8O4S/c1-26-32(18-47-51(26)25-44-20-42(5)19-43(6,21-44)23-45(22-42,24-44)55-41(2,3)4)29-14-16-34(48-37(29)39(53)54)27-11-12-28-31(17-27)30(13-15-33(28)46)38(52)50-40-49-35-9-7-8-10-36(35)56-40;1-26-31(18-46-50(26)25-43-20-41(5)19-42(6,21-43)23-44(22-41,24-43)54-40(2,3)4)28-14-15-32(47-36(28)38(52)53)27-16-30-29(10-9-12-33(30)45-17-27)37(51)49-39-48-34-11-7-8-13-35(34)55-39;1-26-31(18-46-50(26)25-43-20-41(5)19-42(6,21-43)23-44(22-41,24-43)54-40(2,3)4)28-12-14-32(47-36(28)38(52)53)27-11-13-33-30(17-27)29(15-16-45-33)37(51)49-39-48-34-9-7-8-10-35(34)55-39;1-25-29(17-44-49(25)24-42-19-40(5)18-41(6,20-42)22-43(21-40,23-42)53-39(2,3)4)27-14-15-30(45-35(27)37(51)52)32-16-26-10-9-11-28(34(26)46-32)36(50)48-38-47-31-12-7-8-13-33(31)54-38;1-25-27(15-43-49(25)23-40-18-38(5)17-39(6,19-40)21-41(20-38,22-40)53-37(2,3)4)26-11-12-31(45-32(26)35(51)52)47-13-14-48-24-42-33(29(48)16-47)34(50)46-36-44-28-9-7-8-10-30(28)54-36/h7-18H,19-25H2,1-6H3,(H,53,54)(H,49,50,52);2*7-18H,19-25H2,1-6H3,(H,52,53)(H,48,49,51);7-17,46H,18-24H2,1-6H3,(H,51,52)(H,47,48,50);7-12,15,24H,13-14,16-23H2,1-6H3,(H,51,52)(H,44,46,50).
What are the key properties of 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoronaphthalen-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[5-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-3-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoronaphthalen-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[5-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-3-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 3773.77 g/mol, XLogP of 48.49, 40 rotatable bonds, 11 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoronaphthalen-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[5-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-3-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 158183088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).