4-[2-[2-[[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-fluoro-3-methylphenyl)-6-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]benzonitrile;5-(4-hydroxybutyl)-1-methyl-3-[2-[2-methyl-3-(1-methylindazol-4-yl)phenyl]acetyl]pyridin-2-one;2-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylimidazol-2-yl]-2-oxoethyl]-6-(1-methylindazol-4-yl)benzonitrile;1-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-(2-methyl-3-phenylphenyl)ethanone;(3R)-1-[[8-[[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methyl-2-oxopyridine-3-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid

C205H219ClFN33O22 — CID 164994463

IUPAC4-[2-[2-[[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-fluoro-3-methylphenyl)-6-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]benzonitrile;5-(4-hydroxybutyl)-1-methyl-3-[2-[2-methyl-3-(1-methylindazol-4-yl)phenyl]acetyl]pyridin-2-one;2-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylimidazol-2-yl]-2-oxoethyl]-6-(1-methylindazol-4-yl)benzonitrile;1-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-(2-methyl-3-phenylphenyl)ethanone;(3R)-1-[[8-[[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methyl-2-oxopyridine-3-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(CC(=O)c2cc(CCCCO)cn(C)c2=O)cccc1-c1cccc2c1cnn2C.Cc1c(CC(=O)c2cc(CNCCO)n(C)n2)cccc1-c1ccccc1.Cc1c(Cc2nccc3cc(CN4CC[C@@H](C(=O)O)C4)cnc23)cccc1-c1cccc(NC(=O)c2cc(CN3CC[C@@H](O)C3)cn(C)c2=O)c1C.Cc1c(Cc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(CCC2CCC(C(=O)O)CC2)C3)c1Cl.Cc1cccc(-c2cccc(CC(=O)c3cc(CNCCO)n(C)n3)c2C#N)c1F.Cn1c(CNCCO)cnc1C(=O)Cc1cccc(-c2cccc3c2cnn3C)c1C#N.Cn1nc(C(=O)Cc2cccc(-c3ccc4c(c3)OCCO4)c2C#N)cc1CNCCO
InChIInChI=1S/C44H50ClN7O4.C41H44N6O5.C27H29N3O3.C24H24N6O2.C24H24N4O4.C23H23FN4O2.C22H25N3O2/c1-27-31(22-37-41-32(13-17-46-37)21-29(23-47-41)24-52-19-15-33(53)25-52)5-3-6-34(27)35-7-4-8-36(40(35)45)49-43(54)42-48-38-26-51(20-16-39(38)50(42)2)18-14-28-9-11-30(12-10-28)44(55)56;1-25-29(18-37-38-30(10-13-42-37)16-27(19-43-38)21-46-14-11-31(23-46)41(51)52)6-4-7-33(25)34-8-5-9-36(26(34)2)44-39(49)35-17-28(20-45(3)40(35)50)22-47-15-12-32(48)24-47;1-18-20(9-6-10-21(18)22-11-7-12-25-24(22)16-28-30(25)3)15-26(32)23-14-19(8-4-5-13-31)17-29(2)27(23)33;1-29-17(13-26-9-10-31)14-27-24(29)23(32)11-16-5-3-6-18(20(16)12-25)19-7-4-8-22-21(19)15-28-30(22)2;1-28-18(15-26-7-8-29)13-21(27-28)22(30)11-16-3-2-4-19(20(16)14-25)17-5-6-23-24(12-17)32-10-9-31-23;1-15-5-3-8-19(23(15)24)18-7-4-6-16(20(18)13-25)11-22(30)21-12-17(28(2)27-21)14-26-9-10-29;1-16-18(9-6-10-20(16)17-7-4-3-5-8-17)13-22(27)21-14-19(25(2)24-21)15-23-11-12-26/h3-8,13,17,21,23,28,30,33,53H,9-12,14-16,18-20,22,24-26H2,1-2H3,(H,49,54)(H,55,56);4-10,13,16-17,19-20,31-32,48H,11-12,14-15,18,21-24H2,1-3H3,(H,44,49)(H,51,52);6-7,9-12,14,16-17,31H,4-5,8,13,15H2,1-3H3;3-8,14-15,26,31H,9-11,13H2,1-2H3;2-6,12-13,26,29H,7-11,15H2,1H3;3-8,12,26,29H,9-11,14H2,1-2H3;3-10,14,23,26H,11-13,15H2,1-2H3/t28?,30?,33-;31-,32-;;;;;/m11...../s1
InChIKeyHITPHLDOKBHJED-NEGGQFISSA-N
MW3551.67 g/mol
LogP26.36
Rot. Bonds61

About 4-[2-[2-[[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-fluoro-3-methylphenyl)-6-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]benzonitrile;5-(4-hydroxybutyl)-1-methyl-3-[2-[2-methyl-3-(1-methylindazol-4-yl)phenyl]acetyl]pyridin-2-one;2-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylimidazol-2-yl]-2-oxoethyl]-6-(1-methylindazol-4-yl)benzonitrile;1-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-(2-methyl-3-phenylphenyl)ethanone;(3R)-1-[[8-[[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methyl-2-oxopyridine-3-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid

4-[2-[2-[[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-fluoro-3-methylphenyl)-6-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]benzonitrile;5-(4-hydroxybutyl)-1-methyl-3-[2-[2-methyl-3-(1-methylindazol-4-yl)phenyl]acetyl]pyridin-2-one;2-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylimidazol-2-yl]-2-oxoethyl]-6-(1-methylindazol-4-yl)benzonitrile;1-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-(2-methyl-3-phenylphenyl)ethanone;(3R)-1-[[8-[[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methyl-2-oxopyridine-3-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 164994463) has the molecular formula C205H219ClFN33O22 and a molecular weight of 3551.67 g/mol. Its IUPAC name is 4-[2-[2-[[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-fluoro-3-methylphenyl)-6-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]benzonitrile;5-(4-hydroxybutyl)-1-methyl-3-[2-[2-methyl-3-(1-methylindazol-4-yl)phenyl]acetyl]pyridin-2-one;2-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylimidazol-2-yl]-2-oxoethyl]-6-(1-methylindazol-4-yl)benzonitrile;1-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-(2-methyl-3-phenylphenyl)ethanone;(3R)-1-[[8-[[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methyl-2-oxopyridine-3-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-[2-[[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-fluoro-3-methylphenyl)-6-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]benzonitrile;5-(4-hydroxybutyl)-1-methyl-3-[2-[2-methyl-3-(1-methylindazol-4-yl)phenyl]acetyl]pyridin-2-one;2-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylimidazol-2-yl]-2-oxoethyl]-6-(1-methylindazol-4-yl)benzonitrile;1-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-(2-methyl-3-phenylphenyl)ethanone;(3R)-1-[[8-[[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methyl-2-oxopyridine-3-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID164994463
Molecular FormulaC205H219ClFN33O22
Molecular Weight3551.67 g/mol
Exact Mass3548.67
IUPAC Name4-[2-[2-[[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-fluoro-3-methylphenyl)-6-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]benzonitrile;5-(4-hydroxybutyl)-1-methyl-3-[2-[2-methyl-3-(1-methylindazol-4-yl)phenyl]acetyl]pyridin-2-one;2-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylimidazol-2-yl]-2-oxoethyl]-6-(1-methylindazol-4-yl)benzonitrile;1-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-(2-methyl-3-phenylphenyl)ethanone;(3R)-1-[[8-[[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methyl-2-oxopyridine-3-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(CC(=O)c2cc(CCCCO)cn(C)c2=O)cccc1-c1cccc2c1cnn2C.Cc1c(CC(=O)c2cc(CNCCO)n(C)n2)cccc1-c1ccccc1.Cc1c(Cc2nccc3cc(CN4CC[C@@H](C(=O)O)C4)cnc23)cccc1-c1cccc(NC(=O)c2cc(CN3CC[C@@H](O)C3)cn(C)c2=O)c1C.Cc1c(Cc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(CCC2CCC(C(=O)O)CC2)C3)c1Cl.Cc1cccc(-c2cccc(CC(=O)c3cc(CNCCO)n(C)n3)c2C#N)c1F.Cn1c(CNCCO)cnc1C(=O)Cc1cccc(-c2cccc3c2cnn3C)c1C#N.Cn1nc(C(=O)Cc2cccc(-c3ccc4c(c3)OCCO4)c2C#N)cc1CNCCO
InChIInChI=1S/C44H50ClN7O4.C41H44N6O5.C27H29N3O3.C24H24N6O2.C24H24N4O4.C23H23FN4O2.C22H25N3O2/c1-27-31(22-37-41-32(13-17-46-37)21-29(23-47-41)24-52-19-15-33(53)25-52)5-3-6-34(27)35-7-4-8-36(40(35)45)49-43(54)42-48-38-26-51(20-16-39(38)50(42)2)18-14-28-9-11-30(12-10-28)44(55)56;1-25-29(18-37-38-30(10-13-42-37)16-27(19-43-38)21-46-14-11-31(23-46)41(51)52)6-4-7-33(25)34-8-5-9-36(26(34)2)44-39(49)35-17-28(20-45(3)40(35)50)22-47-15-12-32(48)24-47;1-18-20(9-6-10-21(18)22-11-7-12-25-24(22)16-28-30(25)3)15-26(32)23-14-19(8-4-5-13-31)17-29(2)27(23)33;1-29-17(13-26-9-10-31)14-27-24(29)23(32)11-16-5-3-6-18(20(16)12-25)19-7-4-8-22-21(19)15-28-30(22)2;1-28-18(15-26-7-8-29)13-21(27-28)22(30)11-16-3-2-4-19(20(16)14-25)17-5-6-23-24(12-17)32-10-9-31-23;1-15-5-3-8-19(23(15)24)18-7-4-6-16(20(18)13-25)11-22(30)21-12-17(28(2)27-21)14-26-9-10-29;1-16-18(9-6-10-20(16)17-7-4-3-5-8-17)13-22(27)21-14-19(25(2)24-21)15-23-11-12-26/h3-8,13,17,21,23,28,30,33,53H,9-12,14-16,18-20,22,24-26H2,1-2H3,(H,49,54)(H,55,56);4-10,13,16-17,19-20,31-32,48H,11-12,14-15,18,21-24H2,1-3H3,(H,44,49)(H,51,52);6-7,9-12,14,16-17,31H,4-5,8,13,15H2,1-3H3;3-8,14-15,26,31H,9-11,13H2,1-2H3;2-6,12-13,26,29H,7-11,15H2,1H3;3-8,12,26,29H,9-11,14H2,1-2H3;3-10,14,23,26H,11-13,15H2,1-2H3/t28?,30?,33-;31-,32-;;;;;/m11...../s1
InChIKeyHITPHLDOKBHJED-NEGGQFISSA-N
XLogP26.36
TPSA730.97 Ų
H-Bond Donors15
H-Bond Acceptors51
Rotatable Bonds61
Heavy Atoms262
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003551.67
LogP ≤ 526.36
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-[2-[[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-fluoro-3-methylphenyl)-6-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]benzonitrile;5-(4-hydroxybutyl)-1-methyl-3-[2-[2-methyl-3-(1-methylindazol-4-yl)phenyl]acetyl]pyridin-2-one;2-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylimidazol-2-yl]-2-oxoethyl]-6-(1-methylindazol-4-yl)benzonitrile;1-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-(2-methyl-3-phenylphenyl)ethanone;(3R)-1-[[8-[[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methyl-2-oxopyridine-3-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-fluoro-3-methylphenyl)-6-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]benzonitrile;5-(4-hydroxybutyl)-1-methyl-3-[2-[2-methyl-3-(1-methylindazol-4-yl)phenyl]acetyl]pyridin-2-one;2-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylimidazol-2-yl]-2-oxoethyl]-6-(1-methylindazol-4-yl)benzonitrile;1-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-(2-methyl-3-phenylphenyl)ethanone;(3R)-1-[[8-[[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methyl-2-oxopyridine-3-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-[2-[2-[[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-fluoro-3-methylphenyl)-6-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]benzonitrile;5-(4-hydroxybutyl)-1-methyl-3-[2-[2-methyl-3-(1-methylindazol-4-yl)phenyl]acetyl]pyridin-2-one;2-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylimidazol-2-yl]-2-oxoethyl]-6-(1-methylindazol-4-yl)benzonitrile;1-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-(2-methyl-3-phenylphenyl)ethanone;(3R)-1-[[8-[[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methyl-2-oxopyridine-3-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid (CID 164994463) is 4-[2-[2-[[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-fluoro-3-methylphenyl)-6-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]benzonitrile;5-(4-hydroxybutyl)-1-methyl-3-[2-[2-methyl-3-(1-methylindazol-4-yl)phenyl]acetyl]pyridin-2-one;2-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylimidazol-2-yl]-2-oxoethyl]-6-(1-methylindazol-4-yl)benzonitrile;1-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-(2-methyl-3-phenylphenyl)ethanone;(3R)-1-[[8-[[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methyl-2-oxopyridine-3-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-[2-[2-[[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-fluoro-3-methylphenyl)-6-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]benzonitrile;5-(4-hydroxybutyl)-1-methyl-3-[2-[2-methyl-3-(1-methylindazol-4-yl)phenyl]acetyl]pyridin-2-one;2-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylimidazol-2-yl]-2-oxoethyl]-6-(1-methylindazol-4-yl)benzonitrile;1-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-(2-methyl-3-phenylphenyl)ethanone;(3R)-1-[[8-[[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methyl-2-oxopyridine-3-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-[2-[2-[[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-fluoro-3-methylphenyl)-6-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]benzonitrile;5-(4-hydroxybutyl)-1-methyl-3-[2-[2-methyl-3-(1-methylindazol-4-yl)phenyl]acetyl]pyridin-2-one;2-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylimidazol-2-yl]-2-oxoethyl]-6-(1-methylindazol-4-yl)benzonitrile;1-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-(2-methyl-3-phenylphenyl)ethanone;(3R)-1-[[8-[[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methyl-2-oxopyridine-3-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1c(CC(=O)c2cc(CCCCO)cn(C)c2=O)cccc1-c1cccc2c1cnn2C.Cc1c(CC(=O)c2cc(CNCCO)n(C)n2)cccc1-c1ccccc1.Cc1c(Cc2nccc3cc(CN4CC[C@@H](C(=O)O)C4)cnc23)cccc1-c1cccc(NC(=O)c2cc(CN3CC[C@@H](O)C3)cn(C)c2=O)c1C.Cc1c(Cc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(CCC2CCC(C(=O)O)CC2)C3)c1Cl.Cc1cccc(-c2cccc(CC(=O)c3cc(CNCCO)n(C)n3)c2C#N)c1F.Cn1c(CNCCO)cnc1C(=O)Cc1cccc(-c2cccc3c2cnn3C)c1C#N.Cn1nc(C(=O)Cc2cccc(-c3ccc4c(c3)OCCO4)c2C#N)cc1CNCCO.
What is the InChIKey of 4-[2-[2-[[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-fluoro-3-methylphenyl)-6-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]benzonitrile;5-(4-hydroxybutyl)-1-methyl-3-[2-[2-methyl-3-(1-methylindazol-4-yl)phenyl]acetyl]pyridin-2-one;2-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylimidazol-2-yl]-2-oxoethyl]-6-(1-methylindazol-4-yl)benzonitrile;1-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-(2-methyl-3-phenylphenyl)ethanone;(3R)-1-[[8-[[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methyl-2-oxopyridine-3-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HITPHLDOKBHJED-NEGGQFISSA-N. The full InChI is InChI=1S/C44H50ClN7O4.C41H44N6O5.C27H29N3O3.C24H24N6O2.C24H24N4O4.C23H23FN4O2.C22H25N3O2/c1-27-31(22-37-41-32(13-17-46-37)21-29(23-47-41)24-52-19-15-33(53)25-52)5-3-6-34(27)35-7-4-8-36(40(35)45)49-43(54)42-48-38-26-51(20-16-39(38)50(42)2)18-14-28-9-11-30(12-10-28)44(55)56;1-25-29(18-37-38-30(10-13-42-37)16-27(19-43-38)21-46-14-11-31(23-46)41(51)52)6-4-7-33(25)34-8-5-9-36(26(34)2)44-39(49)35-17-28(20-45(3)40(35)50)22-47-15-12-32(48)24-47;1-18-20(9-6-10-21(18)22-11-7-12-25-24(22)16-28-30(25)3)15-26(32)23-14-19(8-4-5-13-31)17-29(2)27(23)33;1-29-17(13-26-9-10-31)14-27-24(29)23(32)11-16-5-3-6-18(20(16)12-25)19-7-4-8-22-21(19)15-28-30(22)2;1-28-18(15-26-7-8-29)13-21(27-28)22(30)11-16-3-2-4-19(20(16)14-25)17-5-6-23-24(12-17)32-10-9-31-23;1-15-5-3-8-19(23(15)24)18-7-4-6-16(20(18)13-25)11-22(30)21-12-17(28(2)27-21)14-26-9-10-29;1-16-18(9-6-10-20(16)17-7-4-3-5-8-17)13-22(27)21-14-19(25(2)24-21)15-23-11-12-26/h3-8,13,17,21,23,28,30,33,53H,9-12,14-16,18-20,22,24-26H2,1-2H3,(H,49,54)(H,55,56);4-10,13,16-17,19-20,31-32,48H,11-12,14-15,18,21-24H2,1-3H3,(H,44,49)(H,51,52);6-7,9-12,14,16-17,31H,4-5,8,13,15H2,1-3H3;3-8,14-15,26,31H,9-11,13H2,1-2H3;2-6,12-13,26,29H,7-11,15H2,1H3;3-8,12,26,29H,9-11,14H2,1-2H3;3-10,14,23,26H,11-13,15H2,1-2H3/t28?,30?,33-;31-,32-;;;;;/m11...../s1.
What are the key properties of 4-[2-[2-[[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-fluoro-3-methylphenyl)-6-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]benzonitrile;5-(4-hydroxybutyl)-1-methyl-3-[2-[2-methyl-3-(1-methylindazol-4-yl)phenyl]acetyl]pyridin-2-one;2-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylimidazol-2-yl]-2-oxoethyl]-6-(1-methylindazol-4-yl)benzonitrile;1-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-(2-methyl-3-phenylphenyl)ethanone;(3R)-1-[[8-[[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methyl-2-oxopyridine-3-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid?
4-[2-[2-[[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-fluoro-3-methylphenyl)-6-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]benzonitrile;5-(4-hydroxybutyl)-1-methyl-3-[2-[2-methyl-3-(1-methylindazol-4-yl)phenyl]acetyl]pyridin-2-one;2-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylimidazol-2-yl]-2-oxoethyl]-6-(1-methylindazol-4-yl)benzonitrile;1-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-(2-methyl-3-phenylphenyl)ethanone;(3R)-1-[[8-[[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methyl-2-oxopyridine-3-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 3551.67 g/mol, XLogP of 26.36, 61 rotatable bonds, 15 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-fluoro-3-methylphenyl)-6-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]benzonitrile;5-(4-hydroxybutyl)-1-methyl-3-[2-[2-methyl-3-(1-methylindazol-4-yl)phenyl]acetyl]pyridin-2-one;2-[2-[5-[(2-hydroxyethylamino)methyl]-1-methylimidazol-2-yl]-2-oxoethyl]-6-(1-methylindazol-4-yl)benzonitrile;1-[5-[(2-hydroxyethylamino)methyl]-1-methylpyrazol-3-yl]-2-(2-methyl-3-phenylphenyl)ethanone;(3R)-1-[[8-[[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methyl-2-oxopyridine-3-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164994463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).