3-[1-[(6-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide

C23H16F3N7O2 — CID 118171876

IUPAC3-[1-[(6-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCc1c(-c2c(C(N)=O)nc3ccccc3c2C(N)=O)c(C(F)(F)F)nn1Cc1cccc(C#N)n1
InChIInChI=1S/C23H16F3N7O2/c1-11-16(18-17(21(28)34)14-7-2-3-8-15(14)31-19(18)22(29)35)20(23(24,25)26)32-33(11)10-13-6-4-5-12(9-27)30-13/h2-8H,10H2,1H3,(H2,28,34)(H2,29,35)
InChIKeyOJYOUFRSTCDLCV-UHFFFAOYSA-N
MW479.42 g/mol
LogP2.94
Rot. Bonds5

About 3-[1-[(6-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide

3-[1-[(6-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (PubChem CID 118171876) has the molecular formula C23H16F3N7O2 and a molecular weight of 479.42 g/mol. Its IUPAC name is 3-[1-[(6-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name3-[1-[(6-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
PubChem CID118171876
Molecular FormulaC23H16F3N7O2
Molecular Weight479.42 g/mol
Exact Mass479.13
IUPAC Name3-[1-[(6-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCc1c(-c2c(C(N)=O)nc3ccccc3c2C(N)=O)c(C(F)(F)F)nn1Cc1cccc(C#N)n1
InChIInChI=1S/C23H16F3N7O2/c1-11-16(18-17(21(28)34)14-7-2-3-8-15(14)31-19(18)22(29)35)20(23(24,25)26)32-33(11)10-13-6-4-5-12(9-27)30-13/h2-8H,10H2,1H3,(H2,28,34)(H2,29,35)
InChIKeyOJYOUFRSTCDLCV-UHFFFAOYSA-N
XLogP2.94
TPSA153.57 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 ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(6-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The IUPAC name of 3-[1-[(6-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (CID 118171876) is 3-[1-[(6-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.
What is the SMILES notation for 3-[1-[(6-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The canonical SMILES for 3-[1-[(6-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide is Cc1c(-c2c(C(N)=O)nc3ccccc3c2C(N)=O)c(C(F)(F)F)nn1Cc1cccc(C#N)n1.
What is the InChIKey of 3-[1-[(6-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The InChIKey is OJYOUFRSTCDLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N7O2/c1-11-16(18-17(21(28)34)14-7-2-3-8-15(14)31-19(18)22(29)35)20(23(24,25)26)32-33(11)10-13-6-4-5-12(9-27)30-13/h2-8H,10H2,1H3,(H2,28,34)(H2,29,35).
What are the key properties of 3-[1-[(6-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
3-[1-[(6-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 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(6-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide is sourced from PubChem (CID 118171876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).