4-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide

C22H14F4N8O2 — CID 118191401

IUPAC4-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
SMILESCc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ncc(C#N)cn1
InChIInChI=1S/C22H14F4N8O2/c1-10-18(19(22(24,25)26)33-34(10)9-17-29-7-11(6-27)8-30-17)32-21(36)14-5-16(20(28)35)31-15-4-12(23)2-3-13(14)15/h2-5,7-8H,9H2,1H3,(H2,28,35)(H,32,36)
InChIKeyOKRSTOXCKFVCIA-UHFFFAOYSA-N
MW498.40 g/mol
LogP2.96
Rot. Bonds5

About 4-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide

4-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide (PubChem CID 118191401) has the molecular formula C22H14F4N8O2 and a molecular weight of 498.40 g/mol. Its IUPAC name is 4-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
PubChem CID118191401
Molecular FormulaC22H14F4N8O2
Molecular Weight498.40 g/mol
Exact Mass498.12
IUPAC Name4-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
SMILESCc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ncc(C#N)cn1
InChIInChI=1S/C22H14F4N8O2/c1-10-18(19(22(24,25)26)33-34(10)9-17-29-7-11(6-27)8-30-17)32-21(36)14-5-16(20(28)35)31-15-4-12(23)2-3-13(14)15/h2-5,7-8H,9H2,1H3,(H2,28,35)(H,32,36)
InChIKeyOKRSTOXCKFVCIA-UHFFFAOYSA-N
XLogP2.96
TPSA152.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.40
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The IUPAC name of 4-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide (CID 118191401) is 4-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide.
What is the SMILES notation for 4-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The canonical SMILES for 4-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide is Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ncc(C#N)cn1.
What is the InChIKey of 4-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The InChIKey is OKRSTOXCKFVCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F4N8O2/c1-10-18(19(22(24,25)26)33-34(10)9-17-29-7-11(6-27)8-30-17)32-21(36)14-5-16(20(28)35)31-15-4-12(23)2-3-13(14)15/h2-5,7-8H,9H2,1H3,(H2,28,35)(H,32,36).
What are the key properties of 4-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
4-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide has a molecular weight of 498.40 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide is sourced from PubChem (CID 118191401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).