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

C26H30FN7O2 — CID 139349814

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

2-cyclopropyl-6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide (PubChem CID 139349814) has the molecular formula C26H30FN7O2 and a molecular weight of 491.57 g/mol. Its IUPAC name is 2-cyclopropyl-6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-cyclopropyl-6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide
• PubChem CID: 139349814
• Molecular Formula: C26H30FN7O2
• Molecular Weight: 491.57 g/mol
• Exact Mass: 491.24
• IUPAC Name: 2-cyclopropyl-6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide
• SMILES: Cn1cnnc1CC1(c2cccc(NC(=O)c3cc(CN4CC[C@H](F)C4)nc(C4CC4)n3)c2)COC1
• InChI: InChI=1S/C26H30FN7O2/c1-33-16-28-32-23(33)11-26(14-36-15-26)18-3-2-4-20(9-18)30-25(35)22-10-21(13-34-8-7-19(27)12-34)29-24(31-22)17-5-6-17/h2-4,9-10,16-17,19H,5-8,11-15H2,1H3,(H,30,35)/t19-/m0/s1
• InChIKey: OIAAQGHQMQYZEB-IBGZPJMESA-N
• XLogP: 2.79
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.57
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-cyclopropyl-6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide (CID 139349814) is 2-cyclopropyl-6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide.

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

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

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

The InChIKey is OIAAQGHQMQYZEB-IBGZPJMESA-N. The full InChI is InChI=1S/C26H30FN7O2/c1-33-16-28-32-23(33)11-26(14-36-15-26)18-3-2-4-20(9-18)30-25(35)22-10-21(13-34-8-7-19(27)12-34)29-24(31-22)17-5-6-17/h2-4,9-10,16-17,19H,5-8,11-15H2,1H3,(H,30,35)/t19-/m0/s1.

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

2-cyclopropyl-6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide has a molecular weight of 491.57 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 139349814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).