N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-phenoxypyridine-3-carboxamide;N,N-dibutyl-1-[4-[[3-(2-fluorophenyl)benzoyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-imidazo[1,2-a]pyrimidin-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide

C124H138FN19O13 — CID 159699495

IUPACN-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-phenoxypyridine-3-carboxamide;N,N-dibutyl-1-[4-[[3-(2-fluorophenyl)benzoyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-imidazo[1,2-a]pyrimidin-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)CCc3cn4cccnc4n3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccc(Oc4ccccc4)nc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cccc(-c4ccccc4F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C43H46FN5O4.C42H46N6O5.C39H46N8O4/c1-4-6-21-47(22-7-5-2)43(53)39-23-29(3)49(46-39)40-20-19-34(45-41(51)32-16-12-15-31(24-32)36-17-10-11-18-38(36)44)26-37(40)42(52)48-27-33-14-9-8-13-30(33)25-35(48)28-50;1-4-6-21-46(22-7-5-2)42(52)37-23-29(3)48(45-37)38-19-18-33(44-40(50)31-17-20-39(43-26-31)53-35-15-9-8-10-16-35)25-36(38)41(51)47-27-32-14-12-11-13-30(32)24-34(47)28-49;1-4-6-18-44(19-7-5-2)38(51)34-21-27(3)47(43-34)35-15-13-30(41-36(49)16-14-31-25-45-20-10-17-40-39(45)42-31)23-33(35)37(50)46-24-29-12-9-8-11-28(29)22-32(46)26-48/h8-20,23-24,26,35,50H,4-7,21-22,25,27-28H2,1-3H3,(H,45,51);8-20,23,25-26,34,49H,4-7,21-22,24,27-28H2,1-3H3,(H,44,50);8-13,15,17,20-21,23,25,32,48H,4-7,14,16,18-19,22,24,26H2,1-3H3,(H,41,49)/t35-;34-;32-/m000/s1
InChIKeyMXLAPQRDUQBGGD-OUDOZAPCSA-N
MW2121.59 g/mol
LogP20.46
Rot. Bonds41

About N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-phenoxypyridine-3-carboxamide;N,N-dibutyl-1-[4-[[3-(2-fluorophenyl)benzoyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-imidazo[1,2-a]pyrimidin-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide

N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-phenoxypyridine-3-carboxamide;N,N-dibutyl-1-[4-[[3-(2-fluorophenyl)benzoyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-imidazo[1,2-a]pyrimidin-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 159699495) has the molecular formula C124H138FN19O13 and a molecular weight of 2121.59 g/mol. Its IUPAC name is N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-phenoxypyridine-3-carboxamide;N,N-dibutyl-1-[4-[[3-(2-fluorophenyl)benzoyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-imidazo[1,2-a]pyrimidin-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-phenoxypyridine-3-carboxamide;N,N-dibutyl-1-[4-[[3-(2-fluorophenyl)benzoyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-imidazo[1,2-a]pyrimidin-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID159699495
Molecular FormulaC124H138FN19O13
Molecular Weight2121.59 g/mol
Exact Mass2120.07
IUPAC NameN-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-phenoxypyridine-3-carboxamide;N,N-dibutyl-1-[4-[[3-(2-fluorophenyl)benzoyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-imidazo[1,2-a]pyrimidin-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)CCc3cn4cccnc4n3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccc(Oc4ccccc4)nc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cccc(-c4ccccc4F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C43H46FN5O4.C42H46N6O5.C39H46N8O4/c1-4-6-21-47(22-7-5-2)43(53)39-23-29(3)49(46-39)40-20-19-34(45-41(51)32-16-12-15-31(24-32)36-17-10-11-18-38(36)44)26-37(40)42(52)48-27-33-14-9-8-13-30(33)25-35(48)28-50;1-4-6-21-46(22-7-5-2)42(52)37-23-29(3)48(45-37)38-19-18-33(44-40(50)31-17-20-39(43-26-31)53-35-15-9-8-10-16-35)25-36(38)41(51)47-27-32-14-12-11-13-30(32)24-34(47)28-49;1-4-6-18-44(19-7-5-2)38(51)34-21-27(3)47(43-34)35-15-13-30(41-36(49)16-14-31-25-45-20-10-17-40-39(45)42-31)23-33(35)37(50)46-24-29-12-9-8-11-28(29)22-32(46)26-48/h8-20,23-24,26,35,50H,4-7,21-22,25,27-28H2,1-3H3,(H,45,51);8-20,23,25-26,34,49H,4-7,21-22,24,27-28H2,1-3H3,(H,44,50);8-13,15,17,20-21,23,25,32,48H,4-7,14,16,18-19,22,24,26H2,1-3H3,(H,41,49)/t35-;34-;32-/m000/s1
InChIKeyMXLAPQRDUQBGGD-OUDOZAPCSA-N
XLogP20.46
TPSA375.62 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds41
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002121.59
LogP ≤ 520.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Analyze N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-phenoxypyridine-3-carboxamide;N,N-dibutyl-1-[4-[[3-(2-fluorophenyl)benzoyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-imidazo[1,2-a]pyrimidin-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide with MolForge

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Related Compounds

(2S,4R)-N-[8-[5-[[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(5-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]amino]pyrimidin-2-yl]naphthalen-2-yl]-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
CID 144912177
N-[2-[(1R,4R)-4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-3-[(2R,5R)-2-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]-5-[6-(2-hydroxyethoxy)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]cyclohexyl]-6-methoxyindazol-5-yl]pyrimidine-5-carboxamide
CID 155449105
2-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-(1-benzylpyrazol-4-yl)-6-fluoroquinoline-4-carboxamide;5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[3-hydroxy-3-(4-methylphenyl)propyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[3-hydroxy-3-(5-methyl-2-pyridinyl)propyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-methoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide;5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-(methylamino)-N-(3-phenylbutyl)pyridine-3-carboxamide;5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-(3-phenylbutyl)-2-propoxypyridine-3-carboxamide;2-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-(3-phenylbutyl)pyridine-4-carboxamide;5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-(3-phenylbutyl)pyridine-3-carboxamide
CID 157608478
2-(2-fluoropropan-2-yl)-N-[6-methyl-5-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)-3-pyridinyl]pyridine-4-carboxamide;2-(2-fluoropropan-2-yl)-N-[4-methyl-3-[2-morpholin-4-yl-6-[[(2S)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]phenyl]pyridine-4-carboxamide;N-[6-methyl-5-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[4-methyl-3-[2-morpholin-4-yl-6-[[(2S)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide;N-[4-methyl-3-[2-morpholin-4-yl-6-[[(2S)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 157812885
N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4,5-dimethoxy-1H-indole-2-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 158030598
2-[1-[(6-ethoxy-2-pyridinyl)methyl]indazol-4-yl]-1-[7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]ethanone;1-[7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]-2-[1-[(6-propan-2-yl-2-pyridinyl)methyl]indazol-4-yl]ethanone;1-[7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]-2-[1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indazol-4-yl]ethanone;7-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]imidazo[1,2-a]pyridine-3-carboxamide
CID 158469132
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-imidazo[1,2-a]pyrimidin-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 158646025
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-imidazo[1,2-a]pyrimidin-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 159527621
(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[2-cyclopentyl-4-(trifluoromethyl)imidazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indazol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(2-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethyl]acetamide
CID 159684710
2-[1-[(6-ethoxy-2-pyridinyl)methyl]indazol-4-yl]-1-[7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]ethanone;1-[7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]-2-[1-[(6-propan-2-yl-2-pyridinyl)methyl]indazol-4-yl]ethanone;1-[7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]-2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazol-4-yl]ethanone;7-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]imidazo[1,2-a]pyridine-3-carboxamide
CID 159904961
N-[4-[3-(1-benzylimidazol-4-yl)-5-methylpyrazol-1-yl]phenyl]pyridine-3-carboxamide;N-[4-(5-ethyl-3-pyridin-3-ylpyrazol-1-yl)phenyl]-6-(oxolan-2-ylmethoxy)pyridine-3-carboxamide;2-(2-hydroxyethylamino)-N-[4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-4-carboxamide;2-(5-hydroxypentylamino)-N-[4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-3-carboxamide;methane;2-(2-morpholin-4-ylethylamino)-N-[4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-3-carboxamide;N-[4-[5-(5-pyrimidin-5-ylfuran-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-3-carboxamide
CID 160598829
CID 160969474
CID 160969474

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-phenoxypyridine-3-carboxamide;N,N-dibutyl-1-[4-[[3-(2-fluorophenyl)benzoyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-imidazo[1,2-a]pyrimidin-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-phenoxypyridine-3-carboxamide;N,N-dibutyl-1-[4-[[3-(2-fluorophenyl)benzoyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-imidazo[1,2-a]pyrimidin-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide (CID 159699495) is N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-phenoxypyridine-3-carboxamide;N,N-dibutyl-1-[4-[[3-(2-fluorophenyl)benzoyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-imidazo[1,2-a]pyrimidin-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-phenoxypyridine-3-carboxamide;N,N-dibutyl-1-[4-[[3-(2-fluorophenyl)benzoyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-imidazo[1,2-a]pyrimidin-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-phenoxypyridine-3-carboxamide;N,N-dibutyl-1-[4-[[3-(2-fluorophenyl)benzoyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-imidazo[1,2-a]pyrimidin-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)CCc3cn4cccnc4n3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccc(Oc4ccccc4)nc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cccc(-c4ccccc4F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-phenoxypyridine-3-carboxamide;N,N-dibutyl-1-[4-[[3-(2-fluorophenyl)benzoyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-imidazo[1,2-a]pyrimidin-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is MXLAPQRDUQBGGD-OUDOZAPCSA-N. The full InChI is InChI=1S/C43H46FN5O4.C42H46N6O5.C39H46N8O4/c1-4-6-21-47(22-7-5-2)43(53)39-23-29(3)49(46-39)40-20-19-34(45-41(51)32-16-12-15-31(24-32)36-17-10-11-18-38(36)44)26-37(40)42(52)48-27-33-14-9-8-13-30(33)25-35(48)28-50;1-4-6-21-46(22-7-5-2)42(52)37-23-29(3)48(45-37)38-19-18-33(44-40(50)31-17-20-39(43-26-31)53-35-15-9-8-10-16-35)25-36(38)41(51)47-27-32-14-12-11-13-30(32)24-34(47)28-49;1-4-6-18-44(19-7-5-2)38(51)34-21-27(3)47(43-34)35-15-13-30(41-36(49)16-14-31-25-45-20-10-17-40-39(45)42-31)23-33(35)37(50)46-24-29-12-9-8-11-28(29)22-32(46)26-48/h8-20,23-24,26,35,50H,4-7,21-22,25,27-28H2,1-3H3,(H,45,51);8-20,23,25-26,34,49H,4-7,21-22,24,27-28H2,1-3H3,(H,44,50);8-13,15,17,20-21,23,25,32,48H,4-7,14,16,18-19,22,24,26H2,1-3H3,(H,41,49)/t35-;34-;32-/m000/s1.
What are the key properties of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-phenoxypyridine-3-carboxamide;N,N-dibutyl-1-[4-[[3-(2-fluorophenyl)benzoyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-imidazo[1,2-a]pyrimidin-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide?
N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-phenoxypyridine-3-carboxamide;N,N-dibutyl-1-[4-[[3-(2-fluorophenyl)benzoyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-imidazo[1,2-a]pyrimidin-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 2121.59 g/mol, XLogP of 20.46, 41 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-phenoxypyridine-3-carboxamide;N,N-dibutyl-1-[4-[[3-(2-fluorophenyl)benzoyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-imidazo[1,2-a]pyrimidin-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 159699495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).