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

C27H31FN6O2 — CID 139349872

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

6-cyclopropyl-4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyridine-2-carboxamide (PubChem CID 139349872) has the molecular formula C27H31FN6O2 and a molecular weight of 490.58 g/mol. Its IUPAC name is 6-cyclopropyl-4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-cyclopropyl-4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyridine-2-carboxamide
• PubChem CID: 139349872
• Molecular Formula: C27H31FN6O2
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.25
• IUPAC Name: 6-cyclopropyl-4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyridine-2-carboxamide
• SMILES: Cn1cnnc1CC1(c2cccc(NC(=O)c3cc(CN4CC[C@H](F)C4)cc(C4CC4)n3)c2)COC1
• InChI: InChI=1S/C27H31FN6O2/c1-33-17-29-32-25(33)12-27(15-36-16-27)20-3-2-4-22(11-20)30-26(35)24-10-18(9-23(31-24)19-5-6-19)13-34-8-7-21(28)14-34/h2-4,9-11,17,19,21H,5-8,12-16H2,1H3,(H,30,35)/t21-/m0/s1
• InChIKey: LPIUYFCEWHZPSZ-NRFANRHFSA-N
• XLogP: 3.39
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-cyclopropyl-4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyridine-2-carboxamide (CID 139349872) is 6-cyclopropyl-4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyridine-2-carboxamide.

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

The canonical SMILES for 6-cyclopropyl-4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyridine-2-carboxamide is Cn1cnnc1CC1(c2cccc(NC(=O)c3cc(CN4CC[C@H](F)C4)cc(C4CC4)n3)c2)COC1.

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

The InChIKey is LPIUYFCEWHZPSZ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H31FN6O2/c1-33-17-29-32-25(33)12-27(15-36-16-27)20-3-2-4-22(11-20)30-26(35)24-10-18(9-23(31-24)19-5-6-19)13-34-8-7-21(28)14-34/h2-4,9-11,17,19,21H,5-8,12-16H2,1H3,(H,30,35)/t21-/m0/s1.

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

6-cyclopropyl-4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyridine-2-carboxamide has a molecular weight of 490.58 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 139349872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).