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

C22H23FN6O2 — CID 139350437

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

2-cyclopropyl-N-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide (PubChem CID 139350437) has the molecular formula C22H23FN6O2 and a molecular weight of 422.46 g/mol. Its IUPAC name is 2-cyclopropyl-N-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-cyclopropyl-N-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide
• PubChem CID: 139350437
• Molecular Formula: C22H23FN6O2
• Molecular Weight: 422.46 g/mol
• Exact Mass: 422.19
• IUPAC Name: 2-cyclopropyl-N-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide
• SMILES: Cc1cc(C(=O)Nc2cccc(C3([C@H](F)c4nncn4C)COC3)c2)nc(C2CC2)n1
• InChI: InChI=1S/C22H23FN6O2/c1-13-8-17(27-19(25-13)14-6-7-14)21(30)26-16-5-3-4-15(9-16)22(10-31-11-22)18(23)20-28-24-12-29(20)2/h3-5,8-9,12,14,18H,6-7,10-11H2,1-2H3,(H,26,30)/t18-/m1/s1
• InChIKey: WNJRXJMUOUTORY-GOSISDBHSA-N
• XLogP: 3.02
• TPSA: 94.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.46
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-cyclopropyl-N-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide (CID 139350437) is 2-cyclopropyl-N-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide.

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

The canonical SMILES for 2-cyclopropyl-N-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)Nc2cccc(C3([C@H](F)c4nncn4C)COC3)c2)nc(C2CC2)n1.

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

The InChIKey is WNJRXJMUOUTORY-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23FN6O2/c1-13-8-17(27-19(25-13)14-6-7-14)21(30)26-16-5-3-4-15(9-16)22(10-31-11-22)18(23)20-28-24-12-29(20)2/h3-5,8-9,12,14,18H,6-7,10-11H2,1-2H3,(H,26,30)/t18-/m1/s1.

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

2-cyclopropyl-N-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide has a molecular weight of 422.46 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-N-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 139350437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).