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

C23H19F3N6O3 — CID 118171852

IUPAC3-[1-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCOc1ccc(Cn2nc(C(F)(F)F)c(-c3c(C(N)=O)nc4ccccc4c3C(N)=O)c2C)cn1
InChIInChI=1S/C23H19F3N6O3/c1-11-16(18-17(21(27)33)13-5-3-4-6-14(13)30-19(18)22(28)34)20(23(24,25)26)31-32(11)10-12-7-8-15(35-2)29-9-12/h3-9H,10H2,1-2H3,(H2,27,33)(H2,28,34)
InChIKeyRFDBLMPOXRBASS-UHFFFAOYSA-N
MW484.44 g/mol
LogP3.08
Rot. Bonds6

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

3-[1-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (PubChem CID 118171852) has the molecular formula C23H19F3N6O3 and a molecular weight of 484.44 g/mol. Its IUPAC name is 3-[1-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name3-[1-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
PubChem CID118171852
Molecular FormulaC23H19F3N6O3
Molecular Weight484.44 g/mol
Exact Mass484.15
IUPAC Name3-[1-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCOc1ccc(Cn2nc(C(F)(F)F)c(-c3c(C(N)=O)nc4ccccc4c3C(N)=O)c2C)cn1
InChIInChI=1S/C23H19F3N6O3/c1-11-16(18-17(21(27)33)13-5-3-4-6-14(13)30-19(18)22(28)34)20(23(24,25)26)31-32(11)10-12-7-8-15(35-2)29-9-12/h3-9H,10H2,1-2H3,(H2,27,33)(H2,28,34)
InChIKeyRFDBLMPOXRBASS-UHFFFAOYSA-N
XLogP3.08
TPSA139.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.44
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The IUPAC name of 3-[1-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (CID 118171852) is 3-[1-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.
What is the SMILES notation for 3-[1-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The canonical SMILES for 3-[1-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide is COc1ccc(Cn2nc(C(F)(F)F)c(-c3c(C(N)=O)nc4ccccc4c3C(N)=O)c2C)cn1.
What is the InChIKey of 3-[1-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The InChIKey is RFDBLMPOXRBASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O3/c1-11-16(18-17(21(27)33)13-5-3-4-6-14(13)30-19(18)22(28)34)20(23(24,25)26)31-32(11)10-12-7-8-15(35-2)29-9-12/h3-9H,10H2,1-2H3,(H2,27,33)(H2,28,34).
What are the key properties of 3-[1-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
3-[1-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide has a molecular weight of 484.44 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide is sourced from PubChem (CID 118171852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).