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

C26H21F3N6O2 — CID 118171875

IUPAC2-N-[1-[(4-cyanophenyl)methyl]-3-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCC(C)c1nn(Cc2ccc(C#N)cc2)c(C(F)(F)F)c1NC(=O)c1cc(C(N)=O)c2ccccc2n1
InChIInChI=1S/C26H21F3N6O2/c1-14(2)21-22(23(26(27,28)29)35(34-21)13-16-9-7-15(12-30)8-10-16)33-25(37)20-11-18(24(31)36)17-5-3-4-6-19(17)32-20/h3-11,14H,13H2,1-2H3,(H2,31,36)(H,33,37)
InChIKeyLCTNOOUQTFIDLS-UHFFFAOYSA-N
MW506.49 g/mol
LogP4.84
Rot. Bonds6

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

2-N-[1-[(4-cyanophenyl)methyl]-3-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (PubChem CID 118171875) has the molecular formula C26H21F3N6O2 and a molecular weight of 506.49 g/mol. Its IUPAC name is 2-N-[1-[(4-cyanophenyl)methyl]-3-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name2-N-[1-[(4-cyanophenyl)methyl]-3-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
PubChem CID118171875
Molecular FormulaC26H21F3N6O2
Molecular Weight506.49 g/mol
Exact Mass506.17
IUPAC Name2-N-[1-[(4-cyanophenyl)methyl]-3-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCC(C)c1nn(Cc2ccc(C#N)cc2)c(C(F)(F)F)c1NC(=O)c1cc(C(N)=O)c2ccccc2n1
InChIInChI=1S/C26H21F3N6O2/c1-14(2)21-22(23(26(27,28)29)35(34-21)13-16-9-7-15(12-30)8-10-16)33-25(37)20-11-18(24(31)36)17-5-3-4-6-19(17)32-20/h3-11,14H,13H2,1-2H3,(H2,31,36)(H,33,37)
InChIKeyLCTNOOUQTFIDLS-UHFFFAOYSA-N
XLogP4.84
TPSA126.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.49
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[(4-cyanophenyl)methyl]-3-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The IUPAC name of 2-N-[1-[(4-cyanophenyl)methyl]-3-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (CID 118171875) is 2-N-[1-[(4-cyanophenyl)methyl]-3-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.
What is the SMILES notation for 2-N-[1-[(4-cyanophenyl)methyl]-3-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The canonical SMILES for 2-N-[1-[(4-cyanophenyl)methyl]-3-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide is CC(C)c1nn(Cc2ccc(C#N)cc2)c(C(F)(F)F)c1NC(=O)c1cc(C(N)=O)c2ccccc2n1.
What is the InChIKey of 2-N-[1-[(4-cyanophenyl)methyl]-3-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The InChIKey is LCTNOOUQTFIDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O2/c1-14(2)21-22(23(26(27,28)29)35(34-21)13-16-9-7-15(12-30)8-10-16)33-25(37)20-11-18(24(31)36)17-5-3-4-6-19(17)32-20/h3-11,14H,13H2,1-2H3,(H2,31,36)(H,33,37).
What are the key properties of 2-N-[1-[(4-cyanophenyl)methyl]-3-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
2-N-[1-[(4-cyanophenyl)methyl]-3-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide has a molecular weight of 506.49 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[(4-cyanophenyl)methyl]-3-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide is sourced from PubChem (CID 118171875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).