N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[4-[[1-(4-fluorophenyl)-3-phenylpyrazole-5-carbonyl]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-[[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide

C126H141FN20O13 — CID 161162174

IUPACN-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[4-[[1-(4-fluorophenyl)-3-phenylpyrazole-5-carbonyl]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-[[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)CN3CC(c4ccccc4)CC3=O)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc(-c4ccccc4)nn3-c3ccc(F)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cn4ccccc4n3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C46H48FN7O4.C42H50N6O5.C38H43N7O4/c1-4-6-23-51(24-7-5-2)46(58)41-25-31(3)53(50-41)42-22-19-36(27-39(42)45(57)52-29-34-16-12-11-15-33(34)26-38(52)30-55)48-44(56)43-28-40(32-13-9-8-10-14-32)49-54(43)37-20-17-35(47)18-21-37;1-4-6-19-45(20-7-5-2)42(53)37-21-29(3)48(44-37)38-18-17-34(43-39(50)27-46-25-33(23-40(46)51)30-13-9-8-10-14-30)24-36(38)41(52)47-26-32-16-12-11-15-31(32)22-35(47)28-49;1-4-6-17-42(18-7-5-2)38(49)32-20-26(3)45(41-32)34-16-15-29(39-36(47)33-24-43-19-11-10-14-35(43)40-33)22-31(34)37(48)44-23-28-13-9-8-12-27(28)21-30(44)25-46/h8-22,25,27-28,38,55H,4-7,23-24,26,29-30H2,1-3H3,(H,48,56);8-18,21,24,33,35,49H,4-7,19-20,22-23,25-28H2,1-3H3,(H,43,50);8-16,19-20,22,24,30,46H,4-7,17-18,21,23,25H2,1-3H3,(H,39,47)/t38-;33?,35-;30-/m000/s1
InChIKeyUQBGSFNCQGNZJK-NVMBHTHESA-N
MW2162.64 g/mol
LogP19.45
Rot. Bonds40

About N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[4-[[1-(4-fluorophenyl)-3-phenylpyrazole-5-carbonyl]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-[[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]amino]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]imidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[4-[[1-(4-fluorophenyl)-3-phenylpyrazole-5-carbonyl]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-[[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 161162174) has the molecular formula C126H141FN20O13 and a molecular weight of 2162.64 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]imidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[4-[[1-(4-fluorophenyl)-3-phenylpyrazole-5-carbonyl]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-[[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]amino]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]imidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[4-[[1-(4-fluorophenyl)-3-phenylpyrazole-5-carbonyl]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-[[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID161162174
Molecular FormulaC126H141FN20O13
Molecular Weight2162.64 g/mol
Exact Mass2161.10
IUPAC NameN-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[4-[[1-(4-fluorophenyl)-3-phenylpyrazole-5-carbonyl]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-[[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)CN3CC(c4ccccc4)CC3=O)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc(-c4ccccc4)nn3-c3ccc(F)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cn4ccccc4n3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C46H48FN7O4.C42H50N6O5.C38H43N7O4/c1-4-6-23-51(24-7-5-2)46(58)41-25-31(3)53(50-41)42-22-19-36(27-39(42)45(57)52-29-34-16-12-11-15-33(34)26-38(52)30-55)48-44(56)43-28-40(32-13-9-8-10-14-32)49-54(43)37-20-17-35(47)18-21-37;1-4-6-19-45(20-7-5-2)42(53)37-21-29(3)48(44-37)38-18-17-34(43-39(50)27-46-25-33(23-40(46)51)30-13-9-8-10-14-30)24-36(38)41(52)47-26-32-16-12-11-15-31(32)22-35(47)28-49;1-4-6-17-42(18-7-5-2)38(49)32-20-26(3)45(41-32)34-16-15-29(39-36(47)33-24-43-19-11-10-14-35(43)40-33)22-31(34)37(48)44-23-28-13-9-8-12-27(28)21-30(44)25-46/h8-22,25,27-28,38,55H,4-7,23-24,26,29-30H2,1-3H3,(H,48,56);8-18,21,24,33,35,49H,4-7,19-20,22-23,25-28H2,1-3H3,(H,43,50);8-16,19-20,22,24,30,46H,4-7,17-18,21,23,25H2,1-3H3,(H,39,47)/t38-;33?,35-;30-/m000/s1
InChIKeyUQBGSFNCQGNZJK-NVMBHTHESA-N
XLogP19.45
TPSA378.74 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds40
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002162.64
LogP ≤ 519.45
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]imidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[4-[[1-(4-fluorophenyl)-3-phenylpyrazole-5-carbonyl]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-[[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide with MolForge

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Related Compounds

4-[[1-[1-[1-[5-[3-[4-[4-[5-(2-Amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171629543
7-[[5-[(3R)-2-[[3-[7-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]pyrazolo[1,5-a]pyridin-6-yl]methyl]oxolan-3-yl]-6-[[2-hydroxyethyl(methyl)amino]methyl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one
CID 156166359
4-[7-[[3-Fluoro-2-[4-[4-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]pyrazol-1-yl]oxan-2-yl]azetidin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one
CID 156166541
4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[2-[3-[7-[[5-[(2S,5R)-5-hydroxy-2-[[3-[7-[[5-[(2R,5S)-5-hydroxy-2,5-dimethylpiperidin-1-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-6-yl]methyl]-5-methylpiperidin-1-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-6-yl]-5-(3-hydroxy-1-methylazetidin-3-yl)piperidin-1-yl]-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one
CID 156166699
N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-oxa-2,12,13,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraene-15-carboxamide
CID 156523766
8-(dimethylamino)-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-3-[2-[2-hydroxyethyl(methyl)amino]pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-3-(2-indazol-1-ylpyrimidin-5-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;3-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzamide;5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrimidine-2-carboxamide
CID 158085835
3-[2-[benzyl(methyl)amino]pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-3-(5-fluoropyrimidin-4-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-3-[2-[2-hydroxyethyl(methyl)amino]pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-3-[2-(3-hydroxypropyl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-3-(2-indazol-1-ylpyrimidin-5-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-3-(5-methylpyrazin-2-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;3-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzamide;5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrimidine-2-carboxamide
CID 158336188
N-[3-(difluoromethyl)-1-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]piperidin-4-yl]pyrazol-4-yl]-5-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 158575336
imidazo[1,2-a]pyridin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-indol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;tris((6-methylimidazo[1,2-b]pyridazin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone);(6-piperidin-1-ylimidazo[1,2-b]pyridazin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-pyrrolo[2,3-b]pyridin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-pyrrolo[3,2-b]pyridin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-pyrrolo[2,3-c]pyridin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 158614349
N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1-methylpyrazol-4-yl)triazol-1-yl]benzamide;N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide;N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide;N-[4-[3-(dimethylamino)propyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide;N-[2-(ethylamino)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide;N-[4-(3-hydroxypropyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
CID 158765094
N,N-dimethyl-7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxamide;4-hydroxy-1-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]butan-1-one;7-(5-methyl-1H-pyrazol-4-yl)-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxamide;1-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]propan-1-one;4-methyl-N-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 158956204
1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-3-methylbutan-1-one;1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-phenylethanone;[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-phenylmethanone;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[(3S)-4-(1H-imidazole-2-carbonyl)-3-methylpiperazin-1-yl]methanone
CID 159033175

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]imidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[4-[[1-(4-fluorophenyl)-3-phenylpyrazole-5-carbonyl]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-[[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]amino]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]imidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[4-[[1-(4-fluorophenyl)-3-phenylpyrazole-5-carbonyl]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-[[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 161162174) is N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[4-[[1-(4-fluorophenyl)-3-phenylpyrazole-5-carbonyl]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-[[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]amino]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]imidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[4-[[1-(4-fluorophenyl)-3-phenylpyrazole-5-carbonyl]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-[[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]amino]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]imidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[4-[[1-(4-fluorophenyl)-3-phenylpyrazole-5-carbonyl]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-[[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)CN3CC(c4ccccc4)CC3=O)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc(-c4ccccc4)nn3-c3ccc(F)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cn4ccccc4n3)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]imidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[4-[[1-(4-fluorophenyl)-3-phenylpyrazole-5-carbonyl]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-[[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is UQBGSFNCQGNZJK-NVMBHTHESA-N. The full InChI is InChI=1S/C46H48FN7O4.C42H50N6O5.C38H43N7O4/c1-4-6-23-51(24-7-5-2)46(58)41-25-31(3)53(50-41)42-22-19-36(27-39(42)45(57)52-29-34-16-12-11-15-33(34)26-38(52)30-55)48-44(56)43-28-40(32-13-9-8-10-14-32)49-54(43)37-20-17-35(47)18-21-37;1-4-6-19-45(20-7-5-2)42(53)37-21-29(3)48(44-37)38-18-17-34(43-39(50)27-46-25-33(23-40(46)51)30-13-9-8-10-14-30)24-36(38)41(52)47-26-32-16-12-11-15-31(32)22-35(47)28-49;1-4-6-17-42(18-7-5-2)38(49)32-20-26(3)45(41-32)34-16-15-29(39-36(47)33-24-43-19-11-10-14-35(43)40-33)22-31(34)37(48)44-23-28-13-9-8-12-27(28)21-30(44)25-46/h8-22,25,27-28,38,55H,4-7,23-24,26,29-30H2,1-3H3,(H,48,56);8-18,21,24,33,35,49H,4-7,19-20,22-23,25-28H2,1-3H3,(H,43,50);8-16,19-20,22,24,30,46H,4-7,17-18,21,23,25H2,1-3H3,(H,39,47)/t38-;33?,35-;30-/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]imidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[4-[[1-(4-fluorophenyl)-3-phenylpyrazole-5-carbonyl]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-[[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]amino]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]imidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[4-[[1-(4-fluorophenyl)-3-phenylpyrazole-5-carbonyl]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-[[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 2162.64 g/mol, XLogP of 19.45, 40 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]imidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[4-[[1-(4-fluorophenyl)-3-phenylpyrazole-5-carbonyl]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-[[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 161162174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).