6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide

C24H25F4N7O2 — CID 139350629

About 6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide

6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide (PubChem CID 139350629) has the molecular formula C24H25F4N7O2 and a molecular weight of 519.50 g/mol. Its IUPAC name is 6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
• PubChem CID: 139350629
• Molecular Formula: C24H25F4N7O2
• Molecular Weight: 519.50 g/mol
• Exact Mass: 519.20
• IUPAC Name: 6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
• SMILES: Cn1cnnc1CC1(c2cccc(NC(=O)c3cc(CN4CC[C@H](F)C4)nc(C(F)(F)F)n3)c2)COC1
• InChI: InChI=1S/C24H25F4N7O2/c1-34-14-29-33-20(34)9-23(12-37-13-23)15-3-2-4-17(7-15)30-21(36)19-8-18(11-35-6-5-16(25)10-35)31-22(32-19)24(26,27)28/h2-4,7-8,14,16H,5-6,9-13H2,1H3,(H,30,36)/t16-/m0/s1
• InChIKey: JPZKNHQLJDICDD-INIZCTEOSA-N
• XLogP: 2.93
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.50
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?

The IUPAC name of 6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide (CID 139350629) is 6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide.

What is the SMILES notation for 6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?

The canonical SMILES for 6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide is Cn1cnnc1CC1(c2cccc(NC(=O)c3cc(CN4CC[C@H](F)C4)nc(C(F)(F)F)n3)c2)COC1.

What is the InChIKey of 6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?

The InChIKey is JPZKNHQLJDICDD-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25F4N7O2/c1-34-14-29-33-20(34)9-23(12-37-13-23)15-3-2-4-17(7-15)30-21(36)19-8-18(11-35-6-5-16(25)10-35)31-22(32-19)24(26,27)28/h2-4,7-8,14,16H,5-6,9-13H2,1H3,(H,30,36)/t16-/m0/s1.

What are the key properties of 6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?

6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide has a molecular weight of 519.50 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 139350629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).