1-[2-[3-cyano-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]ethyl]-6-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-3-carboxamide

C44H28F6N12O3 — CID 143484169

IUPAC1-[2-[3-cyano-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]ethyl]-6-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-3-carboxamide
SMILESN#Cc1cc(CCn2cc(C(=O)Nc3ccc(-n4nc(-c5cccnc5)cc4C(F)(F)F)cn3)ccc2=O)cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)c1
InChIInChI=1S/C44H28F6N12O3/c45-43(46,47)36-18-34(28-3-1-12-52-21-28)58-61(36)32-6-8-38(54-23-32)56-41(64)30-5-10-40(63)60(25-30)14-11-26-15-27(20-51)17-31(16-26)42(65)57-39-9-7-33(24-55-39)62-37(44(48,49)50)19-35(59-62)29-4-2-13-53-22-29/h1-10,12-13,15-19,21-25H,11,14H2,(H,54,56,64)(H,55,57,65)
InChIKeyBOCOJLIXZFSQPU-UHFFFAOYSA-N
MW886.78 g/mol
LogP7.79
Rot. Bonds11

About 1-[2-[3-cyano-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]ethyl]-6-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-3-carboxamide

1-[2-[3-cyano-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]ethyl]-6-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-3-carboxamide (PubChem CID 143484169) has the molecular formula C44H28F6N12O3 and a molecular weight of 886.78 g/mol. Its IUPAC name is 1-[2-[3-cyano-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]ethyl]-6-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[3-cyano-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]ethyl]-6-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-3-carboxamide
PubChem CID143484169
Molecular FormulaC44H28F6N12O3
Molecular Weight886.78 g/mol
Exact Mass886.23
IUPAC Name1-[2-[3-cyano-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]ethyl]-6-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-3-carboxamide
SMILESN#Cc1cc(CCn2cc(C(=O)Nc3ccc(-n4nc(-c5cccnc5)cc4C(F)(F)F)cn3)ccc2=O)cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)c1
InChIInChI=1S/C44H28F6N12O3/c45-43(46,47)36-18-34(28-3-1-12-52-21-28)58-61(36)32-6-8-38(54-23-32)56-41(64)30-5-10-40(63)60(25-30)14-11-26-15-27(20-51)17-31(16-26)42(65)57-39-9-7-33(24-55-39)62-37(44(48,49)50)19-35(59-62)29-4-2-13-53-22-29/h1-10,12-13,15-19,21-25H,11,14H2,(H,54,56,64)(H,55,57,65)
InChIKeyBOCOJLIXZFSQPU-UHFFFAOYSA-N
XLogP7.79
TPSA191.19 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.78
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 1-[2-[3-cyano-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]ethyl]-6-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-3-carboxamide with MolForge

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Related Compounds

3-[4-[[(6-Pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidine-1-carbonyl]benzonitrile
CID 10525031
N-(6-(3-(pyridin-3-yl)-5-(trifluoromethyl)-1H-pyrazol-1-yl)pyridin-3-yl)benzamide
CID 17748379
N-(5-(3-(pyridin-3-yl)-5-(trifluoromethyl)-1H-pyrazol-1-yl)pyrazin-2-yl)benzamide
CID 52946747
2,5-dimethyl-N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]pyrazole-3-carboxamide
CID 67128132
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-cyano-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76901046
4-(((3S,4S)-1-(5-cyanopyridin-2-yl)-4-methylpyrrolidin-3-yl)amino)-6-(1-(2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl)-1H-pyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 60194541
N-[6-[5-[4-(2-cyanoethyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
CID 76684365
4-[8-amino-3-[(7S)-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76902179
N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 90241387
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 90241973
N-[6-[5-[1-(2-cyanoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
CID 90248398
4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-ethylpyrrolidin-3-yl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 91937370

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-cyano-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]ethyl]-6-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-3-carboxamide?
The IUPAC name of 1-[2-[3-cyano-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]ethyl]-6-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-3-carboxamide (CID 143484169) is 1-[2-[3-cyano-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]ethyl]-6-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-3-carboxamide.
What is the SMILES notation for 1-[2-[3-cyano-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]ethyl]-6-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-3-carboxamide?
The canonical SMILES for 1-[2-[3-cyano-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]ethyl]-6-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-3-carboxamide is N#Cc1cc(CCn2cc(C(=O)Nc3ccc(-n4nc(-c5cccnc5)cc4C(F)(F)F)cn3)ccc2=O)cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)c1.
What is the InChIKey of 1-[2-[3-cyano-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]ethyl]-6-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-3-carboxamide?
The InChIKey is BOCOJLIXZFSQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28F6N12O3/c45-43(46,47)36-18-34(28-3-1-12-52-21-28)58-61(36)32-6-8-38(54-23-32)56-41(64)30-5-10-40(63)60(25-30)14-11-26-15-27(20-51)17-31(16-26)42(65)57-39-9-7-33(24-55-39)62-37(44(48,49)50)19-35(59-62)29-4-2-13-53-22-29/h1-10,12-13,15-19,21-25H,11,14H2,(H,54,56,64)(H,55,57,65).
What are the key properties of 1-[2-[3-cyano-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]ethyl]-6-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-3-carboxamide?
1-[2-[3-cyano-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]ethyl]-6-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-3-carboxamide has a molecular weight of 886.78 g/mol, XLogP of 7.79, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-cyano-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]ethyl]-6-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-3-carboxamide is sourced from PubChem (CID 143484169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).