7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-butanoyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl (1S)-1-[[3-fluoro-5-[(3-oxo-4H-chromen-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;ethyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(1S)-4-methyl-5-(4-oxopentanoyl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;2-piperidin-1-ylethyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

C187H169F21N32O26 — CID 158702137

IUPAC7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-butanoyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl (1S)-1-[[3-fluoro-5-[(3-oxo-4H-chromen-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;ethyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(1S)-4-methyl-5-(4-oxopentanoyl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;2-piperidin-1-ylethyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESCC(=O)CCC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12.CC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)N(C)C(=O)CO3)nc2ccnn12.CCCC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12.CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12.Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CC(=O)CO3)nc2c(F)cnn12.Cc1c(C(=O)OCCN2CCCCC2)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12
InChIInChI=1S/C34H33F5N6O4.C33H32FN5O6.C31H26F5N5O4.C30H26F5N5O3.C30H28N6O5.C29H24F5N5O4/c1-19-21-8-10-27(23(21)7-6-22(19)33(48)49-14-13-44-11-3-2-4-12-44)43-32(47)29-16-28(42-30-26(36)18-41-45(29)30)31(46)40-17-20-5-9-25(35)24(15-20)34(37,38)39;1-17-21-8-9-25(23(21)7-6-22(17)32(43)45-33(2,3)4)38-31(42)27-13-26(37-29-24(34)15-36-39(27)29)30(41)35-14-18-5-10-28-19(11-18)12-20(40)16-44-28;1-15(42)3-10-27(43)19-5-6-20-18(16(19)2)7-9-24(20)40-30(45)26-12-25(39-28-23(33)14-38-41(26)28)29(44)37-13-17-4-8-22(32)21(11-17)31(34,35)36;1-3-4-26(41)18-6-7-19-17(15(18)2)8-10-23(19)39-29(43)25-12-24(38-27-22(32)14-37-40(25)27)28(42)36-13-16-5-9-21(31)20(11-16)30(33,34)35;1-16-19(17(2)37)5-6-21-20(16)7-8-22(21)34-30(40)25-13-23(33-27-10-11-32-36(25)27)29(39)31-14-18-4-9-26-24(12-18)35(3)28(38)15-41-26;1-3-43-28(42)17-5-6-18-16(14(17)2)7-9-22(18)38-27(41)24-11-23(37-25-21(31)13-36-39(24)25)26(40)35-12-15-4-8-20(30)19(10-15)29(32,33)34/h5-7,9,15-16,18,27H,2-4,8,10-14,17H2,1H3,(H,40,46)(H,43,47);5-7,10-11,13,15,25H,8-9,12,14,16H2,1-4H3,(H,35,41)(H,38,42);4-6,8,11-12,14,24H,3,7,9-10,13H2,1-2H3,(H,37,44)(H,40,45);5-7,9,11-12,14,23H,3-4,8,10,13H2,1-2H3,(H,36,42)(H,39,43);4-6,9-13,22H,7-8,14-15H2,1-3H3,(H,31,39)(H,34,40);4-6,8,10-11,13,22H,3,7,9,12H2,1-2H3,(H,35,40)(H,38,41)/t27-;25-;24-;23-;2*22-/m000000/s1
InChIKeyIHRDMZQOGOXQBN-YKSBSFCMSA-N
MW3679.56 g/mol
LogP28.01
Rot. Bonds45

About 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-butanoyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl (1S)-1-[[3-fluoro-5-[(3-oxo-4H-chromen-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;ethyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(1S)-4-methyl-5-(4-oxopentanoyl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;2-piperidin-1-ylethyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-butanoyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl (1S)-1-[[3-fluoro-5-[(3-oxo-4H-chromen-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;ethyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(1S)-4-methyl-5-(4-oxopentanoyl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;2-piperidin-1-ylethyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 158702137) has the molecular formula C187H169F21N32O26 and a molecular weight of 3679.56 g/mol. Its IUPAC name is 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-butanoyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl (1S)-1-[[3-fluoro-5-[(3-oxo-4H-chromen-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;ethyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(1S)-4-methyl-5-(4-oxopentanoyl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;2-piperidin-1-ylethyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Name7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-butanoyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl (1S)-1-[[3-fluoro-5-[(3-oxo-4H-chromen-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;ethyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(1S)-4-methyl-5-(4-oxopentanoyl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;2-piperidin-1-ylethyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID158702137
Molecular FormulaC187H169F21N32O26
Molecular Weight3679.56 g/mol
Exact Mass3677.26
IUPAC Name7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-butanoyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl (1S)-1-[[3-fluoro-5-[(3-oxo-4H-chromen-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;ethyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(1S)-4-methyl-5-(4-oxopentanoyl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;2-piperidin-1-ylethyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESCC(=O)CCC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12.CC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)N(C)C(=O)CO3)nc2ccnn12.CCCC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12.CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12.Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CC(=O)CO3)nc2c(F)cnn12.Cc1c(C(=O)OCCN2CCCCC2)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12
InChIInChI=1S/C34H33F5N6O4.C33H32FN5O6.C31H26F5N5O4.C30H26F5N5O3.C30H28N6O5.C29H24F5N5O4/c1-19-21-8-10-27(23(21)7-6-22(19)33(48)49-14-13-44-11-3-2-4-12-44)43-32(47)29-16-28(42-30-26(36)18-41-45(29)30)31(46)40-17-20-5-9-25(35)24(15-20)34(37,38)39;1-17-21-8-9-25(23(21)7-6-22(17)32(43)45-33(2,3)4)38-31(42)27-13-26(37-29-24(34)15-36-39(27)29)30(41)35-14-18-5-10-28-19(11-18)12-20(40)16-44-28;1-15(42)3-10-27(43)19-5-6-20-18(16(19)2)7-9-24(20)40-30(45)26-12-25(39-28-23(33)14-38-41(26)28)29(44)37-13-17-4-8-22(32)21(11-17)31(34,35)36;1-3-4-26(41)18-6-7-19-17(15(18)2)8-10-23(19)39-29(43)25-12-24(38-27-22(32)14-37-40(25)27)28(42)36-13-16-5-9-21(31)20(11-16)30(33,34)35;1-16-19(17(2)37)5-6-21-20(16)7-8-22(21)34-30(40)25-13-23(33-27-10-11-32-36(25)27)29(39)31-14-18-4-9-26-24(12-18)35(3)28(38)15-41-26;1-3-43-28(42)17-5-6-18-16(14(17)2)7-9-22(18)38-27(41)24-11-23(37-25-21(31)13-36-39(24)25)26(40)35-12-15-4-8-20(30)19(10-15)29(32,33)34/h5-7,9,15-16,18,27H,2-4,8,10-14,17H2,1H3,(H,40,46)(H,43,47);5-7,10-11,13,15,25H,8-9,12,14,16H2,1-4H3,(H,35,41)(H,38,42);4-6,8,11-12,14,24H,3,7,9-10,13H2,1-2H3,(H,37,44)(H,40,45);5-7,9,11-12,14,23H,3-4,8,10,13H2,1-2H3,(H,36,42)(H,39,43);4-6,9-13,22H,7-8,14-15H2,1-3H3,(H,31,39)(H,34,40);4-6,8,10-11,13,22H,3,7,9,12H2,1-2H3,(H,35,40)(H,38,41)/t27-;25-;24-;23-;2*22-/m000000/s1
InChIKeyIHRDMZQOGOXQBN-YKSBSFCMSA-N
XLogP28.01
TPSA736.60 Ų
H-Bond Donors12
H-Bond Acceptors45
Rotatable Bonds45
Heavy Atoms266
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003679.56
LogP ≤ 528.01
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1045

Analyze 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-butanoyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl (1S)-1-[[3-fluoro-5-[(3-oxo-4H-chromen-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;ethyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(1S)-4-methyl-5-(4-oxopentanoyl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;2-piperidin-1-ylethyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-butanoyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl (1S)-1-[[3-fluoro-5-[(3-oxo-4H-chromen-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;ethyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(1S)-4-methyl-5-(4-oxopentanoyl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;2-piperidin-1-ylethyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-butanoyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl (1S)-1-[[3-fluoro-5-[(3-oxo-4H-chromen-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;ethyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(1S)-4-methyl-5-(4-oxopentanoyl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;2-piperidin-1-ylethyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 158702137) is 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-butanoyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl (1S)-1-[[3-fluoro-5-[(3-oxo-4H-chromen-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;ethyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(1S)-4-methyl-5-(4-oxopentanoyl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;2-piperidin-1-ylethyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-butanoyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl (1S)-1-[[3-fluoro-5-[(3-oxo-4H-chromen-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;ethyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(1S)-4-methyl-5-(4-oxopentanoyl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;2-piperidin-1-ylethyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-butanoyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl (1S)-1-[[3-fluoro-5-[(3-oxo-4H-chromen-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;ethyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(1S)-4-methyl-5-(4-oxopentanoyl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;2-piperidin-1-ylethyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is CC(=O)CCC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12.CC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)N(C)C(=O)CO3)nc2ccnn12.CCCC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12.CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12.Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CC(=O)CO3)nc2c(F)cnn12.Cc1c(C(=O)OCCN2CCCCC2)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12.
What is the InChIKey of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-butanoyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl (1S)-1-[[3-fluoro-5-[(3-oxo-4H-chromen-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;ethyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(1S)-4-methyl-5-(4-oxopentanoyl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;2-piperidin-1-ylethyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is IHRDMZQOGOXQBN-YKSBSFCMSA-N. The full InChI is InChI=1S/C34H33F5N6O4.C33H32FN5O6.C31H26F5N5O4.C30H26F5N5O3.C30H28N6O5.C29H24F5N5O4/c1-19-21-8-10-27(23(21)7-6-22(19)33(48)49-14-13-44-11-3-2-4-12-44)43-32(47)29-16-28(42-30-26(36)18-41-45(29)30)31(46)40-17-20-5-9-25(35)24(15-20)34(37,38)39;1-17-21-8-9-25(23(21)7-6-22(17)32(43)45-33(2,3)4)38-31(42)27-13-26(37-29-24(34)15-36-39(27)29)30(41)35-14-18-5-10-28-19(11-18)12-20(40)16-44-28;1-15(42)3-10-27(43)19-5-6-20-18(16(19)2)7-9-24(20)40-30(45)26-12-25(39-28-23(33)14-38-41(26)28)29(44)37-13-17-4-8-22(32)21(11-17)31(34,35)36;1-3-4-26(41)18-6-7-19-17(15(18)2)8-10-23(19)39-29(43)25-12-24(38-27-22(32)14-37-40(25)27)28(42)36-13-16-5-9-21(31)20(11-16)30(33,34)35;1-16-19(17(2)37)5-6-21-20(16)7-8-22(21)34-30(40)25-13-23(33-27-10-11-32-36(25)27)29(39)31-14-18-4-9-26-24(12-18)35(3)28(38)15-41-26;1-3-43-28(42)17-5-6-18-16(14(17)2)7-9-22(18)38-27(41)24-11-23(37-25-21(31)13-36-39(24)25)26(40)35-12-15-4-8-20(30)19(10-15)29(32,33)34/h5-7,9,15-16,18,27H,2-4,8,10-14,17H2,1H3,(H,40,46)(H,43,47);5-7,10-11,13,15,25H,8-9,12,14,16H2,1-4H3,(H,35,41)(H,38,42);4-6,8,11-12,14,24H,3,7,9-10,13H2,1-2H3,(H,37,44)(H,40,45);5-7,9,11-12,14,23H,3-4,8,10,13H2,1-2H3,(H,36,42)(H,39,43);4-6,9-13,22H,7-8,14-15H2,1-3H3,(H,31,39)(H,34,40);4-6,8,10-11,13,22H,3,7,9,12H2,1-2H3,(H,35,40)(H,38,41)/t27-;25-;24-;23-;2*22-/m000000/s1.
What are the key properties of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-butanoyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl (1S)-1-[[3-fluoro-5-[(3-oxo-4H-chromen-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;ethyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(1S)-4-methyl-5-(4-oxopentanoyl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;2-piperidin-1-ylethyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-butanoyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl (1S)-1-[[3-fluoro-5-[(3-oxo-4H-chromen-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;ethyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(1S)-4-methyl-5-(4-oxopentanoyl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;2-piperidin-1-ylethyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 3679.56 g/mol, XLogP of 28.01, 45 rotatable bonds, 12 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-butanoyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl (1S)-1-[[3-fluoro-5-[(3-oxo-4H-chromen-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;ethyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(1S)-4-methyl-5-(4-oxopentanoyl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;2-piperidin-1-ylethyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 158702137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).