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

C24H17F3N6O2 — CID 118171356

IUPAC2-N-[1-[(3-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCc1c(NC(=O)c2cc(C(N)=O)c3ccccc3n2)c(C(F)(F)F)nn1Cc1cccc(C#N)c1
InChIInChI=1S/C24H17F3N6O2/c1-13-20(21(24(25,26)27)32-33(13)12-15-6-4-5-14(9-15)11-28)31-23(35)19-10-17(22(29)34)16-7-2-3-8-18(16)30-19/h2-10H,12H2,1H3,(H2,29,34)(H,31,35)
InChIKeyGHJPNIPPTFTIDR-UHFFFAOYSA-N
MW478.43 g/mol
LogP4.03
Rot. Bonds5

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

2-N-[1-[(3-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (PubChem CID 118171356) has the molecular formula C24H17F3N6O2 and a molecular weight of 478.43 g/mol. Its IUPAC name is 2-N-[1-[(3-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name2-N-[1-[(3-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
PubChem CID118171356
Molecular FormulaC24H17F3N6O2
Molecular Weight478.43 g/mol
Exact Mass478.14
IUPAC Name2-N-[1-[(3-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCc1c(NC(=O)c2cc(C(N)=O)c3ccccc3n2)c(C(F)(F)F)nn1Cc1cccc(C#N)c1
InChIInChI=1S/C24H17F3N6O2/c1-13-20(21(24(25,26)27)32-33(13)12-15-6-4-5-14(9-15)11-28)31-23(35)19-10-17(22(29)34)16-7-2-3-8-18(16)30-19/h2-10H,12H2,1H3,(H2,29,34)(H,31,35)
InChIKeyGHJPNIPPTFTIDR-UHFFFAOYSA-N
XLogP4.03
TPSA126.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[(3-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The IUPAC name of 2-N-[1-[(3-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (CID 118171356) is 2-N-[1-[(3-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.
What is the SMILES notation for 2-N-[1-[(3-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The canonical SMILES for 2-N-[1-[(3-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide is Cc1c(NC(=O)c2cc(C(N)=O)c3ccccc3n2)c(C(F)(F)F)nn1Cc1cccc(C#N)c1.
What is the InChIKey of 2-N-[1-[(3-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The InChIKey is GHJPNIPPTFTIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N6O2/c1-13-20(21(24(25,26)27)32-33(13)12-15-6-4-5-14(9-15)11-28)31-23(35)19-10-17(22(29)34)16-7-2-3-8-18(16)30-19/h2-10H,12H2,1H3,(H2,29,34)(H,31,35).
What are the key properties of 2-N-[1-[(3-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
2-N-[1-[(3-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide has a molecular weight of 478.43 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[(3-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide is sourced from PubChem (CID 118171356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).