N-[3-[3-[[3-[[(3R)-3-acetylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methyl-2-oxopyridine-3-carboxamide;(3R)-1-[[8-[2-chloro-3-[2-methyl-3-[[3-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol;4-[2-[2-[[2-chloro-3-[2-methyl-3-[[3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]phenyl]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-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-fluoro-3-methylphenyl)-6-[2-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-methyl-3-phenylphenyl)-1-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]ethanone

C200H218Cl2FN31O13 — CID 167583827

IUPACN-[3-[3-[[3-[[(3R)-3-acetylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methyl-2-oxopyridine-3-carboxamide;(3R)-1-[[8-[2-chloro-3-[2-methyl-3-[[3-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol;4-[2-[2-[[2-chloro-3-[2-methyl-3-[[3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]phenyl]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-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-fluoro-3-methylphenyl)-6-[2-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-methyl-3-phenylphenyl)-1-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]ethanone
SMILESCC(=O)[C@@H]1CCN(Cc2cnc3c(Cc4cccc(-c5cccc(NC(=O)c6cc(CN7CC[C@@H](O)C7)cn(C)c6=O)c5C)c4C)nccc3c2)C1.CCCNCc1cc(C(=O)Cc2cccc(-c3ccc4c(c3)OCCO4)c2C#N)nn1C.CCCNCc1cc(C(=O)Cc2cccc(-c3cccc(C)c3F)c2C#N)nn1C.CCCNCc1cc(C(=O)Cc2cccc(-c3ccccc3)c2C)nn1C.Cc1c(Cc2nccc3cc(CN4CC[C@@H](C)C4)cnc23)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(CCC2CCC(C(=O)O)CC2)C3)c1Cl.Cc1c(Cc2nccc3cc(CN4CC[C@H](C)C4)cnc23)cccc1-c1cccc(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)c1Cl
InChIInChI=1S/C45H52ClN7O3.C42H46N6O4.C41H42ClN7O.C25H26N4O3.C24H25FN4O.C23H27N3O/c1-28-15-19-53(25-28)26-31-22-34-14-18-47-38(42(34)48-24-31)23-33-6-4-7-35(29(33)2)36-8-5-9-37(41(36)46)50-44(54)43-49-39-27-52(21-17-40(39)51(43)3)20-16-30-10-12-32(13-11-30)45(55)56;1-26-31(19-39-40-32(11-14-43-39)17-29(20-44-40)22-47-15-12-33(24-47)28(3)49)7-5-8-35(26)36-9-6-10-38(27(36)2)45-41(51)37-18-30(21-46(4)42(37)52)23-48-16-13-34(50)25-48;1-26-11-15-48(22-26)23-28-17-31-9-13-43-37(39(31)45-20-28)19-30-5-3-6-34(27(30)2)35-7-4-8-36(38(35)42)47-41-40-32(10-14-44-41)18-29(21-46-40)24-49-16-12-33(50)25-49;1-3-9-27-16-19-14-22(28-29(19)2)23(30)12-17-5-4-6-20(21(17)15-26)18-7-8-24-25(13-18)32-11-10-31-24;1-4-11-27-15-18-13-22(28-29(18)3)23(30)12-17-8-6-9-19(21(17)14-26)20-10-5-7-16(2)24(20)25;1-4-13-24-16-20-15-22(25-26(20)3)23(27)14-19-11-8-12-21(17(19)2)18-9-6-5-7-10-18/h4-9,14,18,22,24,28,30,32H,10-13,15-17,19-21,23,25-27H2,1-3H3,(H,50,54)(H,55,56);5-11,14,17-18,20-21,33-34,50H,12-13,15-16,19,22-25H2,1-4H3,(H,45,51);3-10,13-14,17-18,20-21,26,33,50H,11-12,15-16,19,22-25H2,1-2H3,(H,44,47);4-8,13-14,27H,3,9-12,16H2,1-2H3;5-10,13,27H,4,11-12,15H2,1-3H3;5-12,15,24H,4,13-14,16H2,1-3H3/t28-,30?,32?;33-,34-;26-,33+;;;/m110.../s1
InChIKeyHNKGLHSZONRKSY-UVPOZPERSA-N
MW3354.05 g/mol
LogP34.00
Rot. Bonds54

About N-[3-[3-[[3-[[(3R)-3-acetylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methyl-2-oxopyridine-3-carboxamide;(3R)-1-[[8-[2-chloro-3-[2-methyl-3-[[3-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol;4-[2-[2-[[2-chloro-3-[2-methyl-3-[[3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]phenyl]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-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-fluoro-3-methylphenyl)-6-[2-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-methyl-3-phenylphenyl)-1-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]ethanone

N-[3-[3-[[3-[[(3R)-3-acetylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methyl-2-oxopyridine-3-carboxamide;(3R)-1-[[8-[2-chloro-3-[2-methyl-3-[[3-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol;4-[2-[2-[[2-chloro-3-[2-methyl-3-[[3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]phenyl]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-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-fluoro-3-methylphenyl)-6-[2-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-methyl-3-phenylphenyl)-1-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]ethanone (PubChem CID 167583827) has the molecular formula C200H218Cl2FN31O13 and a molecular weight of 3354.05 g/mol. Its IUPAC name is N-[3-[3-[[3-[[(3R)-3-acetylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methyl-2-oxopyridine-3-carboxamide;(3R)-1-[[8-[2-chloro-3-[2-methyl-3-[[3-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol;4-[2-[2-[[2-chloro-3-[2-methyl-3-[[3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]phenyl]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-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-fluoro-3-methylphenyl)-6-[2-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-methyl-3-phenylphenyl)-1-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]ethanone.

Molecular Properties

Compound NameN-[3-[3-[[3-[[(3R)-3-acetylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methyl-2-oxopyridine-3-carboxamide;(3R)-1-[[8-[2-chloro-3-[2-methyl-3-[[3-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol;4-[2-[2-[[2-chloro-3-[2-methyl-3-[[3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]phenyl]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-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-fluoro-3-methylphenyl)-6-[2-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-methyl-3-phenylphenyl)-1-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]ethanone
PubChem CID167583827
Molecular FormulaC200H218Cl2FN31O13
Molecular Weight3354.05 g/mol
Exact Mass3350.67
IUPAC NameN-[3-[3-[[3-[[(3R)-3-acetylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methyl-2-oxopyridine-3-carboxamide;(3R)-1-[[8-[2-chloro-3-[2-methyl-3-[[3-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol;4-[2-[2-[[2-chloro-3-[2-methyl-3-[[3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]phenyl]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-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-fluoro-3-methylphenyl)-6-[2-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-methyl-3-phenylphenyl)-1-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]ethanone
SMILESCC(=O)[C@@H]1CCN(Cc2cnc3c(Cc4cccc(-c5cccc(NC(=O)c6cc(CN7CC[C@@H](O)C7)cn(C)c6=O)c5C)c4C)nccc3c2)C1.CCCNCc1cc(C(=O)Cc2cccc(-c3ccc4c(c3)OCCO4)c2C#N)nn1C.CCCNCc1cc(C(=O)Cc2cccc(-c3cccc(C)c3F)c2C#N)nn1C.CCCNCc1cc(C(=O)Cc2cccc(-c3ccccc3)c2C)nn1C.Cc1c(Cc2nccc3cc(CN4CC[C@@H](C)C4)cnc23)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(CCC2CCC(C(=O)O)CC2)C3)c1Cl.Cc1c(Cc2nccc3cc(CN4CC[C@H](C)C4)cnc23)cccc1-c1cccc(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)c1Cl
InChIInChI=1S/C45H52ClN7O3.C42H46N6O4.C41H42ClN7O.C25H26N4O3.C24H25FN4O.C23H27N3O/c1-28-15-19-53(25-28)26-31-22-34-14-18-47-38(42(34)48-24-31)23-33-6-4-7-35(29(33)2)36-8-5-9-37(41(36)46)50-44(54)43-49-39-27-52(21-17-40(39)51(43)3)20-16-30-10-12-32(13-11-30)45(55)56;1-26-31(19-39-40-32(11-14-43-39)17-29(20-44-40)22-47-15-12-33(24-47)28(3)49)7-5-8-35(26)36-9-6-10-38(27(36)2)45-41(51)37-18-30(21-46(4)42(37)52)23-48-16-13-34(50)25-48;1-26-11-15-48(22-26)23-28-17-31-9-13-43-37(39(31)45-20-28)19-30-5-3-6-34(27(30)2)35-7-4-8-36(38(35)42)47-41-40-32(10-14-44-41)18-29(21-46-40)24-49-16-12-33(50)25-49;1-3-9-27-16-19-14-22(28-29(19)2)23(30)12-17-5-4-6-20(21(17)15-26)18-7-8-24-25(13-18)32-11-10-31-24;1-4-11-27-15-18-13-22(28-29(18)3)23(30)12-17-8-6-9-19(21(17)14-26)20-10-5-7-16(2)24(20)25;1-4-13-24-16-20-15-22(25-26(20)3)23(27)14-19-11-8-12-21(17(19)2)18-9-6-5-7-10-18/h4-9,14,18,22,24,28,30,32H,10-13,15-17,19-21,23,25-27H2,1-3H3,(H,50,54)(H,55,56);5-11,14,17-18,20-21,33-34,50H,12-13,15-16,19,22-25H2,1-4H3,(H,45,51);3-10,13-14,17-18,20-21,26,33,50H,11-12,15-16,19,22-25H2,1-2H3,(H,44,47);4-8,13-14,27H,3,9-12,16H2,1-2H3;5-10,13,27H,4,11-12,15H2,1-3H3;5-12,15,24H,4,13-14,16H2,1-3H3/t28-,30?,32?;33-,34-;26-,33+;;;/m110.../s1
InChIKeyHNKGLHSZONRKSY-UVPOZPERSA-N
XLogP34.00
TPSA534.24 Ų
H-Bond Donors9
H-Bond Acceptors41
Rotatable Bonds54
Heavy Atoms247
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003354.05
LogP ≤ 534.00
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

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

Analyze N-[3-[3-[[3-[[(3R)-3-acetylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methyl-2-oxopyridine-3-carboxamide;(3R)-1-[[8-[2-chloro-3-[2-methyl-3-[[3-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol;4-[2-[2-[[2-chloro-3-[2-methyl-3-[[3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]phenyl]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-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-fluoro-3-methylphenyl)-6-[2-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-methyl-3-phenylphenyl)-1-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]ethanone 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 N-[3-[3-[[3-[[(3R)-3-acetylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methyl-2-oxopyridine-3-carboxamide;(3R)-1-[[8-[2-chloro-3-[2-methyl-3-[[3-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol;4-[2-[2-[[2-chloro-3-[2-methyl-3-[[3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]phenyl]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-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-fluoro-3-methylphenyl)-6-[2-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-methyl-3-phenylphenyl)-1-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]ethanone?
The IUPAC name of N-[3-[3-[[3-[[(3R)-3-acetylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methyl-2-oxopyridine-3-carboxamide;(3R)-1-[[8-[2-chloro-3-[2-methyl-3-[[3-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol;4-[2-[2-[[2-chloro-3-[2-methyl-3-[[3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]phenyl]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-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-fluoro-3-methylphenyl)-6-[2-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-methyl-3-phenylphenyl)-1-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]ethanone (CID 167583827) is N-[3-[3-[[3-[[(3R)-3-acetylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methyl-2-oxopyridine-3-carboxamide;(3R)-1-[[8-[2-chloro-3-[2-methyl-3-[[3-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol;4-[2-[2-[[2-chloro-3-[2-methyl-3-[[3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]phenyl]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-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-fluoro-3-methylphenyl)-6-[2-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-methyl-3-phenylphenyl)-1-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]ethanone.
What is the SMILES notation for N-[3-[3-[[3-[[(3R)-3-acetylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methyl-2-oxopyridine-3-carboxamide;(3R)-1-[[8-[2-chloro-3-[2-methyl-3-[[3-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol;4-[2-[2-[[2-chloro-3-[2-methyl-3-[[3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]phenyl]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-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-fluoro-3-methylphenyl)-6-[2-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-methyl-3-phenylphenyl)-1-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]ethanone?
The canonical SMILES for N-[3-[3-[[3-[[(3R)-3-acetylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methyl-2-oxopyridine-3-carboxamide;(3R)-1-[[8-[2-chloro-3-[2-methyl-3-[[3-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol;4-[2-[2-[[2-chloro-3-[2-methyl-3-[[3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]phenyl]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-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-fluoro-3-methylphenyl)-6-[2-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-methyl-3-phenylphenyl)-1-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]ethanone is CC(=O)[C@@H]1CCN(Cc2cnc3c(Cc4cccc(-c5cccc(NC(=O)c6cc(CN7CC[C@@H](O)C7)cn(C)c6=O)c5C)c4C)nccc3c2)C1.CCCNCc1cc(C(=O)Cc2cccc(-c3ccc4c(c3)OCCO4)c2C#N)nn1C.CCCNCc1cc(C(=O)Cc2cccc(-c3cccc(C)c3F)c2C#N)nn1C.CCCNCc1cc(C(=O)Cc2cccc(-c3ccccc3)c2C)nn1C.Cc1c(Cc2nccc3cc(CN4CC[C@@H](C)C4)cnc23)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(CCC2CCC(C(=O)O)CC2)C3)c1Cl.Cc1c(Cc2nccc3cc(CN4CC[C@H](C)C4)cnc23)cccc1-c1cccc(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)c1Cl.
What is the InChIKey of N-[3-[3-[[3-[[(3R)-3-acetylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methyl-2-oxopyridine-3-carboxamide;(3R)-1-[[8-[2-chloro-3-[2-methyl-3-[[3-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol;4-[2-[2-[[2-chloro-3-[2-methyl-3-[[3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]phenyl]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-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-fluoro-3-methylphenyl)-6-[2-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-methyl-3-phenylphenyl)-1-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]ethanone?
The InChIKey is HNKGLHSZONRKSY-UVPOZPERSA-N. The full InChI is InChI=1S/C45H52ClN7O3.C42H46N6O4.C41H42ClN7O.C25H26N4O3.C24H25FN4O.C23H27N3O/c1-28-15-19-53(25-28)26-31-22-34-14-18-47-38(42(34)48-24-31)23-33-6-4-7-35(29(33)2)36-8-5-9-37(41(36)46)50-44(54)43-49-39-27-52(21-17-40(39)51(43)3)20-16-30-10-12-32(13-11-30)45(55)56;1-26-31(19-39-40-32(11-14-43-39)17-29(20-44-40)22-47-15-12-33(24-47)28(3)49)7-5-8-35(26)36-9-6-10-38(27(36)2)45-41(51)37-18-30(21-46(4)42(37)52)23-48-16-13-34(50)25-48;1-26-11-15-48(22-26)23-28-17-31-9-13-43-37(39(31)45-20-28)19-30-5-3-6-34(27(30)2)35-7-4-8-36(38(35)42)47-41-40-32(10-14-44-41)18-29(21-46-40)24-49-16-12-33(50)25-49;1-3-9-27-16-19-14-22(28-29(19)2)23(30)12-17-5-4-6-20(21(17)15-26)18-7-8-24-25(13-18)32-11-10-31-24;1-4-11-27-15-18-13-22(28-29(18)3)23(30)12-17-8-6-9-19(21(17)14-26)20-10-5-7-16(2)24(20)25;1-4-13-24-16-20-15-22(25-26(20)3)23(27)14-19-11-8-12-21(17(19)2)18-9-6-5-7-10-18/h4-9,14,18,22,24,28,30,32H,10-13,15-17,19-21,23,25-27H2,1-3H3,(H,50,54)(H,55,56);5-11,14,17-18,20-21,33-34,50H,12-13,15-16,19,22-25H2,1-4H3,(H,45,51);3-10,13-14,17-18,20-21,26,33,50H,11-12,15-16,19,22-25H2,1-2H3,(H,44,47);4-8,13-14,27H,3,9-12,16H2,1-2H3;5-10,13,27H,4,11-12,15H2,1-3H3;5-12,15,24H,4,13-14,16H2,1-3H3/t28-,30?,32?;33-,34-;26-,33+;;;/m110.../s1.
What are the key properties of N-[3-[3-[[3-[[(3R)-3-acetylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methyl-2-oxopyridine-3-carboxamide;(3R)-1-[[8-[2-chloro-3-[2-methyl-3-[[3-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol;4-[2-[2-[[2-chloro-3-[2-methyl-3-[[3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]phenyl]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-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-fluoro-3-methylphenyl)-6-[2-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-methyl-3-phenylphenyl)-1-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]ethanone?
N-[3-[3-[[3-[[(3R)-3-acetylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methyl-2-oxopyridine-3-carboxamide;(3R)-1-[[8-[2-chloro-3-[2-methyl-3-[[3-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol;4-[2-[2-[[2-chloro-3-[2-methyl-3-[[3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]phenyl]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-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-fluoro-3-methylphenyl)-6-[2-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-methyl-3-phenylphenyl)-1-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]ethanone has a molecular weight of 3354.05 g/mol, XLogP of 34.00, 54 rotatable bonds, 9 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[[3-[[(3R)-3-acetylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methyl-2-oxopyridine-3-carboxamide;(3R)-1-[[8-[2-chloro-3-[2-methyl-3-[[3-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol;4-[2-[2-[[2-chloro-3-[2-methyl-3-[[3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]phenyl]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-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-fluoro-3-methylphenyl)-6-[2-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]-2-oxoethyl]benzonitrile;2-(2-methyl-3-phenylphenyl)-1-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]ethanone is sourced from PubChem (CID 167583827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).