N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide

C43H46F3N7O4 — CID 123468936

IUPACN-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cccnc3Nc3cccc(C(F)(F)F)c3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C43H46F3N7O4/c1-4-6-20-51(21-7-5-2)42(57)37-22-28(3)53(50-37)38-18-17-33(25-36(38)41(56)52-26-30-13-9-8-12-29(30)23-34(52)27-54)49-40(55)35-16-11-19-47-39(35)48-32-15-10-14-31(24-32)43(44,45)46/h8-19,22,24-25,34,54H,4-7,20-21,23,26-27H2,1-3H3,(H,47,48)(H,49,55)
InChIKeyBECWRLQELYJQHA-UHFFFAOYSA-N
MW781.88 g/mol
LogP8.19
Rot. Bonds14

About N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide

N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide (PubChem CID 123468936) has the molecular formula C43H46F3N7O4 and a molecular weight of 781.88 g/mol. Its IUPAC name is N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
PubChem CID123468936
Molecular FormulaC43H46F3N7O4
Molecular Weight781.88 g/mol
Exact Mass781.36
IUPAC NameN-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cccnc3Nc3cccc(C(F)(F)F)c3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C43H46F3N7O4/c1-4-6-20-51(21-7-5-2)42(57)37-22-28(3)53(50-37)38-18-17-33(25-36(38)41(56)52-26-30-13-9-8-12-29(30)23-34(52)27-54)49-40(55)35-16-11-19-47-39(35)48-32-15-10-14-31(24-32)43(44,45)46/h8-19,22,24-25,34,54H,4-7,20-21,23,26-27H2,1-3H3,(H,47,48)(H,49,55)
InChIKeyBECWRLQELYJQHA-UHFFFAOYSA-N
XLogP8.19
TPSA132.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.88
LogP ≤ 58.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide with MolForge

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Related Compounds

1-(6-hydroxyhexyl)-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-6-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]indazole-4-carboxamide
CID 155545225
1-(4-Fluorophenyl)-8-{[(4-methyl-6-morpholin-4-ylpyridin-3-yl)carbonyl]amino}-4,5-dihydro-1h-benzo[g]indazole-3-carboxamide
CID 22291610
US12486251, Example 7
CID 167524061
US12486251, Example 6
CID 167524071
US12486251, Example 35
CID 169842885
8-[[5-Fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 44608388
2-[4-[[5-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)amino]-2-pyridinyl]amino]pyrazol-1-yl]-N-(2-methoxyethyl)-N-methylacetamide
CID 44608714
8-[[2-[(1,3-Dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 44608883
N-[4-[6-fluoro-1-[3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1,5-dimethylpyrazole-3-carboxamide
CID 57689816
N-[4-[6-fluoro-2,4-dioxo-1-[3-[4-(piperazin-1-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1,5-dimethylpyrazole-3-carboxamide
CID 57689856
N-[4-[6-fluoro-1-[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1,5-dimethylpyrazole-3-carboxamide
CID 57689867
N-[4-[6-fluoro-1-[3-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1,5-dimethylpyrazole-3-carboxamide
CID 57689912

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide?
The IUPAC name of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide (CID 123468936) is N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cccnc3Nc3cccc(C(F)(F)F)c3)cc2C(=O)N2Cc3ccccc3CC2CO)n1.
What is the InChIKey of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide?
The InChIKey is BECWRLQELYJQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46F3N7O4/c1-4-6-20-51(21-7-5-2)42(57)37-22-28(3)53(50-37)38-18-17-33(25-36(38)41(56)52-26-30-13-9-8-12-29(30)23-34(52)27-54)49-40(55)35-16-11-19-47-39(35)48-32-15-10-14-31(24-32)43(44,45)46/h8-19,22,24-25,34,54H,4-7,20-21,23,26-27H2,1-3H3,(H,47,48)(H,49,55).
What are the key properties of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide?
N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide has a molecular weight of 781.88 g/mol, XLogP of 8.19, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide is sourced from PubChem (CID 123468936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).