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

C124H143F3N20O14 — CID 158030598

IUPACN-[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
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc4c(OC)c(OC)ccc4[nH]3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cccnc3Cc3cccc(C(F)(F)F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cnc(N4CCCC4)nc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C44H47F3N6O4.C41H48N6O6.C39H48N8O4/c1-4-6-20-51(21-7-5-2)43(57)39-22-29(3)53(50-39)40-18-17-34(26-37(40)42(56)52-27-32-14-9-8-13-31(32)25-35(52)28-54)49-41(55)36-16-11-19-48-38(36)24-30-12-10-15-33(23-30)44(45,46)47;1-6-8-18-45(19-9-7-2)41(51)35-20-26(3)47(44-35)36-16-14-29(42-39(49)34-23-31-33(43-34)15-17-37(52-4)38(31)53-5)22-32(36)40(50)46-24-28-13-11-10-12-27(28)21-30(46)25-48;1-4-6-16-44(17-7-5-2)38(51)34-20-27(3)47(43-34)35-15-14-31(42-36(49)30-23-40-39(41-24-30)45-18-10-11-19-45)22-33(35)37(50)46-25-29-13-9-8-12-28(29)21-32(46)26-48/h8-19,22-23,26,35,54H,4-7,20-21,24-25,27-28H2,1-3H3,(H,49,55);10-17,20,22-23,30,43,48H,6-9,18-19,21,24-25H2,1-5H3,(H,42,49);8-9,12-15,20,22-24,32,48H,4-7,10-11,16-19,21,25-26H2,1-3H3,(H,42,49)/t35-;30-;32-/m000/s1
InChIKeyFHDDFSJPMMWDOX-SWVMEUPFSA-N
MW2194.63 g/mol
LogP20.00
Rot. Bonds41

About 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

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 (PubChem CID 158030598) has the molecular formula C124H143F3N20O14 and a molecular weight of 2194.63 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]-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.

Molecular Properties

Compound NameN-[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
PubChem CID158030598
Molecular FormulaC124H143F3N20O14
Molecular Weight2194.63 g/mol
Exact Mass2193.10
IUPAC NameN-[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
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc4c(OC)c(OC)ccc4[nH]3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cccnc3Cc3cccc(C(F)(F)F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cnc(N4CCCC4)nc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C44H47F3N6O4.C41H48N6O6.C39H48N8O4/c1-4-6-20-51(21-7-5-2)43(57)39-22-29(3)53(50-39)40-18-17-34(26-37(40)42(56)52-27-32-14-9-8-13-31(32)25-35(52)28-54)49-41(55)36-16-11-19-48-38(36)24-30-12-10-15-33(23-30)44(45,46)47;1-6-8-18-45(19-9-7-2)41(51)35-20-26(3)47(44-35)36-16-14-29(42-39(49)34-23-31-33(43-34)15-17-37(52-4)38(31)53-5)22-32(36)40(50)46-24-28-13-11-10-12-27(28)21-30(46)25-48;1-4-6-16-44(17-7-5-2)38(51)34-20-27(3)47(43-34)35-15-14-31(42-36(49)30-23-40-39(41-24-30)45-18-10-11-19-45)22-33(35)37(50)46-25-29-13-9-8-12-28(29)21-32(46)26-48/h8-19,22-23,26,35,54H,4-7,20-21,24-25,27-28H2,1-3H3,(H,49,55);10-17,20,22-23,30,43,48H,6-9,18-19,21,24-25H2,1-5H3,(H,42,49);8-9,12-15,20,22-24,32,48H,4-7,10-11,16-19,21,25-26H2,1-3H3,(H,42,49)/t35-;30-;32-/m000/s1
InChIKeyFHDDFSJPMMWDOX-SWVMEUPFSA-N
XLogP20.00
TPSA399.47 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds41
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002194.63
LogP ≤ 520.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Analyze 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 with MolForge

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Related Compounds

N-(1-hydroxy-2-methylpropan-2-yl)-6-(5-methoxy-1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide;N-(1-hydroxy-2-methylpropan-2-yl)-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1-methylindole-5-carboxamide;6-(5-methoxy-1-methylindol-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide;6-(5-methoxy-1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile;6-(5-methoxy-1-methylindol-3-yl)-4-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 157204082
N-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1-pyrimidin-2-ylpiperidine-4-carboxamide;N-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-piperidin-1-ylpyridine-3-carboxamide
CID 158200492
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
(E)-3-(4-aminophenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;1'-(6,7-dimethoxyquinazolin-4-yl)spiro[1H-2-benzofuran-3,4'-piperidine];[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone;N-[4-[(E)-3-oxo-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-1-enyl]phenyl]acetamide;(4-piperidin-1-ylphenyl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 158869938
2-(2,3-dihydro-1-benzofuran-6-yl)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]acetamide;N-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1-pyrimidin-2-ylpiperidine-4-carboxamide;(4-fluorophenyl) N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]carbamate;2-methoxy-6-methyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(trifluoromethyl)benzamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-piperidin-1-ylpyridine-3-carboxamide
CID 159433443
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
1-[7-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethane-1,2-dione;1-[4-methoxy-7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione;1-[4-methoxy-7-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione
CID 159592575
N-[4,5-bis(ethenyl)-1H-imidazol-2-yl]-6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridine-3-carboxamide;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[5-hydroxy-3-pyridin-3-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]pyridine-3-carboxamide;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridine-3-carboxamide;N-[6-(dimethylamino)hexyl]-4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzamide;N-[5-(dimethylamino)pentyl]-4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzamide;N-naphthalen-1-yl-6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridine-3-carboxamide;4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-N-(4-pyrrolidin-1-ylbutyl)benzamide
CID 161134894
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,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
CID 161824599
4-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(4-methoxyphenyl)-3H-isoindol-1-one;1-[3-(2-aminoquinazolin-5-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-isoquinolin-8-yl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxan-4-yl)-3-[5-(trifluoromethyl)-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 162096132
1-[3-(3-cyclobutylbenzimidazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N,3-dimethylimidazole-4-carboxamide;N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N-methylpyridine-3-carboxamide;2-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylacetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(3-methylbenzimidazol-5-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-pyrrolidin-3-ylbenzimidazol-5-yl)phenoxy]propan-2-ol
CID 157544433
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]-3-phenyl-1H-indole-2-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-propan-2-ylbenzotriazole-5-carboxamide
CID 158037839

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]-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?
The IUPAC name of 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) is 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.
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]-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?
The canonical SMILES for 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 is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc4c(OC)c(OC)ccc4[nH]3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cccnc3Cc3cccc(C(F)(F)F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cnc(N4CCCC4)nc3)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]-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?
The InChIKey is FHDDFSJPMMWDOX-SWVMEUPFSA-N. The full InChI is InChI=1S/C44H47F3N6O4.C41H48N6O6.C39H48N8O4/c1-4-6-20-51(21-7-5-2)43(57)39-22-29(3)53(50-39)40-18-17-34(26-37(40)42(56)52-27-32-14-9-8-13-31(32)25-35(52)28-54)49-41(55)36-16-11-19-48-38(36)24-30-12-10-15-33(23-30)44(45,46)47;1-6-8-18-45(19-9-7-2)41(51)35-20-26(3)47(44-35)36-16-14-29(42-39(49)34-23-31-33(43-34)15-17-37(52-4)38(31)53-5)22-32(36)40(50)46-24-28-13-11-10-12-27(28)21-30(46)25-48;1-4-6-16-44(17-7-5-2)38(51)34-20-27(3)47(43-34)35-15-14-31(42-36(49)30-23-40-39(41-24-30)45-18-10-11-19-45)22-33(35)37(50)46-25-29-13-9-8-12-28(29)21-32(46)26-48/h8-19,22-23,26,35,54H,4-7,20-21,24-25,27-28H2,1-3H3,(H,49,55);10-17,20,22-23,30,43,48H,6-9,18-19,21,24-25H2,1-5H3,(H,42,49);8-9,12-15,20,22-24,32,48H,4-7,10-11,16-19,21,25-26H2,1-3H3,(H,42,49)/t35-;30-;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]-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?
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 has a molecular weight of 2194.63 g/mol, XLogP of 20.00, 41 rotatable bonds, 7 hydrogen bond donors, and 24 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]-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 is sourced from PubChem (CID 158030598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).