N-[1-[(2-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6,7-difluoro-2-(trifluoromethyl)quinoline-4-carboxamide

C24H16F5N5O — CID 118172167

IUPACN-[1-[(2-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6,7-difluoro-2-(trifluoromethyl)quinoline-4-carboxamide
SMILESCc1nn(Cc2ccccc2C#N)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2cc(F)c(F)cc12
InChIInChI=1S/C24H16F5N5O/c1-12-22(13(2)34(33-12)11-15-6-4-3-5-14(15)10-30)32-23(35)17-8-21(24(27,28)29)31-20-9-19(26)18(25)7-16(17)20/h3-9H,11H2,1-2H3,(H,32,35)
InChIKeyCTNACRHZZAPJAC-UHFFFAOYSA-N
MW485.42 g/mol
LogP5.52
Rot. Bonds4

About N-[1-[(2-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6,7-difluoro-2-(trifluoromethyl)quinoline-4-carboxamide

N-[1-[(2-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6,7-difluoro-2-(trifluoromethyl)quinoline-4-carboxamide (PubChem CID 118172167) has the molecular formula C24H16F5N5O and a molecular weight of 485.42 g/mol. Its IUPAC name is N-[1-[(2-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6,7-difluoro-2-(trifluoromethyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6,7-difluoro-2-(trifluoromethyl)quinoline-4-carboxamide
PubChem CID118172167
Molecular FormulaC24H16F5N5O
Molecular Weight485.42 g/mol
Exact Mass485.13
IUPAC NameN-[1-[(2-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6,7-difluoro-2-(trifluoromethyl)quinoline-4-carboxamide
SMILESCc1nn(Cc2ccccc2C#N)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2cc(F)c(F)cc12
InChIInChI=1S/C24H16F5N5O/c1-12-22(13(2)34(33-12)11-15-6-4-3-5-14(15)10-30)32-23(35)17-8-21(24(27,28)29)31-20-9-19(26)18(25)7-16(17)20/h3-9H,11H2,1-2H3,(H,32,35)
InChIKeyCTNACRHZZAPJAC-UHFFFAOYSA-N
XLogP5.52
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.42
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6,7-difluoro-2-(trifluoromethyl)quinoline-4-carboxamide?
The IUPAC name of N-[1-[(2-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6,7-difluoro-2-(trifluoromethyl)quinoline-4-carboxamide (CID 118172167) is N-[1-[(2-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6,7-difluoro-2-(trifluoromethyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[1-[(2-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6,7-difluoro-2-(trifluoromethyl)quinoline-4-carboxamide?
The canonical SMILES for N-[1-[(2-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6,7-difluoro-2-(trifluoromethyl)quinoline-4-carboxamide is Cc1nn(Cc2ccccc2C#N)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2cc(F)c(F)cc12.
What is the InChIKey of N-[1-[(2-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6,7-difluoro-2-(trifluoromethyl)quinoline-4-carboxamide?
The InChIKey is CTNACRHZZAPJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F5N5O/c1-12-22(13(2)34(33-12)11-15-6-4-3-5-14(15)10-30)32-23(35)17-8-21(24(27,28)29)31-20-9-19(26)18(25)7-16(17)20/h3-9H,11H2,1-2H3,(H,32,35).
What are the key properties of N-[1-[(2-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6,7-difluoro-2-(trifluoromethyl)quinoline-4-carboxamide?
N-[1-[(2-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6,7-difluoro-2-(trifluoromethyl)quinoline-4-carboxamide has a molecular weight of 485.42 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6,7-difluoro-2-(trifluoromethyl)quinoline-4-carboxamide is sourced from PubChem (CID 118172167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).