5-[(2,6-difluorophenyl)methyl]-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide

C24H20F2N6O2 — CID 166981644

IUPAC5-[(2,6-difluorophenyl)methyl]-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCn1cncc(-c2ccc(C3(NC(=O)c4n[nH]c(Cc5c(F)cccc5F)n4)CC3)cc2)c1=O
InChIInChI=1S/C24H20F2N6O2/c1-32-13-27-12-17(23(32)34)14-5-7-15(8-6-14)24(9-10-24)29-22(33)21-28-20(30-31-21)11-16-18(25)3-2-4-19(16)26/h2-8,12-13H,9-11H2,1H3,(H,29,33)(H,28,30,31)
InChIKeyYAIJBPXNPWJYKK-UHFFFAOYSA-N
MW462.46 g/mol
LogP2.85
Rot. Bonds6

About 5-[(2,6-difluorophenyl)methyl]-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide

5-[(2,6-difluorophenyl)methyl]-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 166981644) has the molecular formula C24H20F2N6O2 and a molecular weight of 462.46 g/mol. Its IUPAC name is 5-[(2,6-difluorophenyl)methyl]-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-[(2,6-difluorophenyl)methyl]-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID166981644
Molecular FormulaC24H20F2N6O2
Molecular Weight462.46 g/mol
Exact Mass462.16
IUPAC Name5-[(2,6-difluorophenyl)methyl]-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCn1cncc(-c2ccc(C3(NC(=O)c4n[nH]c(Cc5c(F)cccc5F)n4)CC3)cc2)c1=O
InChIInChI=1S/C24H20F2N6O2/c1-32-13-27-12-17(23(32)34)14-5-7-15(8-6-14)24(9-10-24)29-22(33)21-28-20(30-31-21)11-16-18(25)3-2-4-19(16)26/h2-8,12-13H,9-11H2,1H3,(H,29,33)(H,28,30,31)
InChIKeyYAIJBPXNPWJYKK-UHFFFAOYSA-N
XLogP2.85
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[(2,6-difluorophenyl)methyl]-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide 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 5-[(2,6-difluorophenyl)methyl]-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-[(2,6-difluorophenyl)methyl]-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide (CID 166981644) is 5-[(2,6-difluorophenyl)methyl]-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-[(2,6-difluorophenyl)methyl]-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-[(2,6-difluorophenyl)methyl]-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide is Cn1cncc(-c2ccc(C3(NC(=O)c4n[nH]c(Cc5c(F)cccc5F)n4)CC3)cc2)c1=O.
What is the InChIKey of 5-[(2,6-difluorophenyl)methyl]-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is YAIJBPXNPWJYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N6O2/c1-32-13-27-12-17(23(32)34)14-5-7-15(8-6-14)24(9-10-24)29-22(33)21-28-20(30-31-21)11-16-18(25)3-2-4-19(16)26/h2-8,12-13H,9-11H2,1H3,(H,29,33)(H,28,30,31).
What are the key properties of 5-[(2,6-difluorophenyl)methyl]-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide?
5-[(2,6-difluorophenyl)methyl]-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 462.46 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-difluorophenyl)methyl]-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 166981644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).