2-cyclopropyl-N-[3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-6-methylpyrimidine-4-carboxamide

C22H22F2N6O — CID 139350419

IUPAC2-cyclopropyl-N-[3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C3(C(F)(F)c4nncn4C)CC3)c2)nc(C2CC2)n1
InChIInChI=1S/C22H22F2N6O/c1-13-10-17(28-18(26-13)14-6-7-14)19(31)27-16-5-3-4-15(11-16)21(8-9-21)22(23,24)20-29-25-12-30(20)2/h3-5,10-12,14H,6-9H2,1-2H3,(H,27,31)
InChIKeyOZNPIBOVYXRQOZ-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.87
Rot. Bonds6

About 2-cyclopropyl-N-[3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-6-methylpyrimidine-4-carboxamide

2-cyclopropyl-N-[3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-6-methylpyrimidine-4-carboxamide (PubChem CID 139350419) has the molecular formula C22H22F2N6O and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-cyclopropyl-N-[3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-6-methylpyrimidine-4-carboxamide
PubChem CID139350419
Molecular FormulaC22H22F2N6O
Molecular Weight424.46 g/mol
Exact Mass424.18
IUPAC Name2-cyclopropyl-N-[3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C3(C(F)(F)c4nncn4C)CC3)c2)nc(C2CC2)n1
InChIInChI=1S/C22H22F2N6O/c1-13-10-17(28-18(26-13)14-6-7-14)19(31)27-16-5-3-4-15(11-16)21(8-9-21)22(23,24)20-29-25-12-30(20)2/h3-5,10-12,14H,6-9H2,1-2H3,(H,27,31)
InChIKeyOZNPIBOVYXRQOZ-UHFFFAOYSA-N
XLogP3.87
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-cyclopropyl-N-[3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-6-methylpyrimidine-4-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 2-cyclopropyl-N-[3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-6-methylpyrimidine-4-carboxamide (CID 139350419) is 2-cyclopropyl-N-[3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)Nc2cccc(C3(C(F)(F)c4nncn4C)CC3)c2)nc(C2CC2)n1.
What is the InChIKey of 2-cyclopropyl-N-[3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-6-methylpyrimidine-4-carboxamide?
The InChIKey is OZNPIBOVYXRQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O/c1-13-10-17(28-18(26-13)14-6-7-14)19(31)27-16-5-3-4-15(11-16)21(8-9-21)22(23,24)20-29-25-12-30(20)2/h3-5,10-12,14H,6-9H2,1-2H3,(H,27,31).
What are the key properties of 2-cyclopropyl-N-[3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-6-methylpyrimidine-4-carboxamide?
2-cyclopropyl-N-[3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-6-methylpyrimidine-4-carboxamide has a molecular weight of 424.46 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 139350419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).