4-N-[1-[(3-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide

C23H16F3N7O2 — CID 140770577

IUPAC4-N-[1-[(3-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCc1c(NC(=O)c2cc(C(N)=O)nc3ccccc23)c(C(F)(F)F)nn1Cc1ncccc1C#N
InChIInChI=1S/C23H16F3N7O2/c1-12-19(20(23(24,25)26)32-33(12)11-18-13(10-27)5-4-8-29-18)31-22(35)15-9-17(21(28)34)30-16-7-3-2-6-14(15)16/h2-9H,11H2,1H3,(H2,28,34)(H,31,35)
InChIKeyUCCXROLOXDBAHO-UHFFFAOYSA-N
MW479.42 g/mol
LogP3.42
Rot. Bonds5

About 4-N-[1-[(3-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide

4-N-[1-[(3-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (PubChem CID 140770577) has the molecular formula C23H16F3N7O2 and a molecular weight of 479.42 g/mol. Its IUPAC name is 4-N-[1-[(3-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[1-[(3-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
PubChem CID140770577
Molecular FormulaC23H16F3N7O2
Molecular Weight479.42 g/mol
Exact Mass479.13
IUPAC Name4-N-[1-[(3-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCc1c(NC(=O)c2cc(C(N)=O)nc3ccccc23)c(C(F)(F)F)nn1Cc1ncccc1C#N
InChIInChI=1S/C23H16F3N7O2/c1-12-19(20(23(24,25)26)32-33(12)11-18-13(10-27)5-4-8-29-18)31-22(35)15-9-17(21(28)34)30-16-7-3-2-6-14(15)16/h2-9H,11H2,1H3,(H2,28,34)(H,31,35)
InChIKeyUCCXROLOXDBAHO-UHFFFAOYSA-N
XLogP3.42
TPSA139.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.42
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[(3-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The IUPAC name of 4-N-[1-[(3-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (CID 140770577) is 4-N-[1-[(3-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.
What is the SMILES notation for 4-N-[1-[(3-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The canonical SMILES for 4-N-[1-[(3-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide is Cc1c(NC(=O)c2cc(C(N)=O)nc3ccccc23)c(C(F)(F)F)nn1Cc1ncccc1C#N.
What is the InChIKey of 4-N-[1-[(3-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The InChIKey is UCCXROLOXDBAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N7O2/c1-12-19(20(23(24,25)26)32-33(12)11-18-13(10-27)5-4-8-29-18)31-22(35)15-9-17(21(28)34)30-16-7-3-2-6-14(15)16/h2-9H,11H2,1H3,(H2,28,34)(H,31,35).
What are the key properties of 4-N-[1-[(3-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
4-N-[1-[(3-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide has a molecular weight of 479.42 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[(3-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide is sourced from PubChem (CID 140770577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).