N-[1-[(5-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-methoxyquinoline-4-carboxamide

C23H17F3N6O2 — CID 118171259

IUPACN-[1-[(5-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-methoxyquinoline-4-carboxamide
SMILESCOc1cc(C(=O)Nc2c(C(F)(F)F)nn(Cc3ccc(C#N)cn3)c2C)c2ccccc2n1
InChIInChI=1S/C23H17F3N6O2/c1-13-20(30-22(33)17-9-19(34-2)29-18-6-4-3-5-16(17)18)21(23(24,25)26)31-32(13)12-15-8-7-14(10-27)11-28-15/h3-9,11H,12H2,1-2H3,(H,30,33)
InChIKeyLFVAPGOCYWFUHH-UHFFFAOYSA-N
MW466.42 g/mol
LogP4.33
Rot. Bonds5

About N-[1-[(5-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-methoxyquinoline-4-carboxamide

N-[1-[(5-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-methoxyquinoline-4-carboxamide (PubChem CID 118171259) has the molecular formula C23H17F3N6O2 and a molecular weight of 466.42 g/mol. Its IUPAC name is N-[1-[(5-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-methoxyquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(5-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-methoxyquinoline-4-carboxamide
PubChem CID118171259
Molecular FormulaC23H17F3N6O2
Molecular Weight466.42 g/mol
Exact Mass466.14
IUPAC NameN-[1-[(5-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-methoxyquinoline-4-carboxamide
SMILESCOc1cc(C(=O)Nc2c(C(F)(F)F)nn(Cc3ccc(C#N)cn3)c2C)c2ccccc2n1
InChIInChI=1S/C23H17F3N6O2/c1-13-20(30-22(33)17-9-19(34-2)29-18-6-4-3-5-16(17)18)21(23(24,25)26)31-32(13)12-15-8-7-14(10-27)11-28-15/h3-9,11H,12H2,1-2H3,(H,30,33)
InChIKeyLFVAPGOCYWFUHH-UHFFFAOYSA-N
XLogP4.33
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.42
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-methoxyquinoline-4-carboxamide?
The IUPAC name of N-[1-[(5-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-methoxyquinoline-4-carboxamide (CID 118171259) is N-[1-[(5-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-methoxyquinoline-4-carboxamide.
What is the SMILES notation for N-[1-[(5-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-methoxyquinoline-4-carboxamide?
The canonical SMILES for N-[1-[(5-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-methoxyquinoline-4-carboxamide is COc1cc(C(=O)Nc2c(C(F)(F)F)nn(Cc3ccc(C#N)cn3)c2C)c2ccccc2n1.
What is the InChIKey of N-[1-[(5-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-methoxyquinoline-4-carboxamide?
The InChIKey is LFVAPGOCYWFUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N6O2/c1-13-20(30-22(33)17-9-19(34-2)29-18-6-4-3-5-16(17)18)21(23(24,25)26)31-32(13)12-15-8-7-14(10-27)11-28-15/h3-9,11H,12H2,1-2H3,(H,30,33).
What are the key properties of N-[1-[(5-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-methoxyquinoline-4-carboxamide?
N-[1-[(5-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-methoxyquinoline-4-carboxamide has a molecular weight of 466.42 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-methoxyquinoline-4-carboxamide is sourced from PubChem (CID 118171259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).