6-cyclopropyl-N-[3-[1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-(hydroxymethyl)pyridine-2-carboxamide

C22H23F2N5O2 — CID 139360335

About 6-cyclopropyl-N-[3-[1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-(hydroxymethyl)pyridine-2-carboxamide

6-cyclopropyl-N-[3-[1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-(hydroxymethyl)pyridine-2-carboxamide (PubChem CID 139360335) has the molecular formula C22H23F2N5O2 and a molecular weight of 427.46 g/mol. Its IUPAC name is 6-cyclopropyl-N-[3-[1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-(hydroxymethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-cyclopropyl-N-[3-[1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-(hydroxymethyl)pyridine-2-carboxamide
• PubChem CID: 139360335
• Molecular Formula: C22H23F2N5O2
• Molecular Weight: 427.46 g/mol
• Exact Mass: 427.18
• IUPAC Name: 6-cyclopropyl-N-[3-[1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-(hydroxymethyl)pyridine-2-carboxamide
• SMILES: CC(c1cccc(NC(=O)c2ccc(CO)c(C3CC3)n2)c1)C(F)(F)c1nncn1C
• InChI: InChI=1S/C22H23F2N5O2/c1-13(22(23,24)21-28-25-12-29(21)2)15-4-3-5-17(10-15)26-20(31)18-9-8-16(11-30)19(27-18)14-6-7-14/h3-5,8-10,12-14,30H,6-7,11H2,1-2H3,(H,26,31)
• InChIKey: CSSMAEABQURSLV-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 92.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.46
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[3-[1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-(hydroxymethyl)pyridine-2-carboxamide?

The IUPAC name of 6-cyclopropyl-N-[3-[1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-(hydroxymethyl)pyridine-2-carboxamide (CID 139360335) is 6-cyclopropyl-N-[3-[1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-(hydroxymethyl)pyridine-2-carboxamide.

What is the SMILES notation for 6-cyclopropyl-N-[3-[1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-(hydroxymethyl)pyridine-2-carboxamide?

The canonical SMILES for 6-cyclopropyl-N-[3-[1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-(hydroxymethyl)pyridine-2-carboxamide is CC(c1cccc(NC(=O)c2ccc(CO)c(C3CC3)n2)c1)C(F)(F)c1nncn1C.

What is the InChIKey of 6-cyclopropyl-N-[3-[1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-(hydroxymethyl)pyridine-2-carboxamide?

The InChIKey is CSSMAEABQURSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O2/c1-13(22(23,24)21-28-25-12-29(21)2)15-4-3-5-17(10-15)26-20(31)18-9-8-16(11-30)19(27-18)14-6-7-14/h3-5,8-10,12-14,30H,6-7,11H2,1-2H3,(H,26,31).

What are the key properties of 6-cyclopropyl-N-[3-[1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-(hydroxymethyl)pyridine-2-carboxamide?

6-cyclopropyl-N-[3-[1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-(hydroxymethyl)pyridine-2-carboxamide has a molecular weight of 427.46 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-N-[3-[1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-(hydroxymethyl)pyridine-2-carboxamide is sourced from PubChem (CID 139360335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).