2-[6-cyclopropyl-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C31H33F5N6O2 — CID 155190667

About 2-[6-cyclopropyl-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[6-cyclopropyl-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 155190667) has the molecular formula C31H33F5N6O2 and a molecular weight of 616.64 g/mol. Its IUPAC name is 2-[6-cyclopropyl-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[6-cyclopropyl-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 155190667
• Molecular Formula: C31H33F5N6O2
• Molecular Weight: 616.64 g/mol
• Exact Mass: 616.26
• IUPAC Name: 2-[6-cyclopropyl-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: C[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cc(C4(Cc5nncn5C)COC4)cc(C4CC4)n2)C3=O)CCC1(F)F
• InChI: InChI=1S/C31H33F5N6O2/c1-18-12-41(6-5-30(18,32)33)13-19-7-22-23(24(8-19)31(34,35)36)14-42(28(22)43)26-10-21(9-25(38-26)20-3-4-20)29(15-44-16-29)11-27-39-37-17-40(27)2/h7-10,17-18,20H,3-6,11-16H2,1-2H3/t18-/m1/s1
• InChIKey: WLFAJBSPJHYHGH-GOSISDBHSA-N
• XLogP: 5.25
• TPSA: 76.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.64
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-cyclopropyl-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 2-[6-cyclopropyl-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 155190667) is 2-[6-cyclopropyl-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

What is the SMILES notation for 2-[6-cyclopropyl-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 2-[6-cyclopropyl-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cc(C4(Cc5nncn5C)COC4)cc(C4CC4)n2)C3=O)CCC1(F)F.

What is the InChIKey of 2-[6-cyclopropyl-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is WLFAJBSPJHYHGH-GOSISDBHSA-N. The full InChI is InChI=1S/C31H33F5N6O2/c1-18-12-41(6-5-30(18,32)33)13-19-7-22-23(24(8-19)31(34,35)36)14-42(28(22)43)26-10-21(9-25(38-26)20-3-4-20)29(15-44-16-29)11-27-39-37-17-40(27)2/h7-10,17-18,20H,3-6,11-16H2,1-2H3/t18-/m1/s1.

What are the key properties of 2-[6-cyclopropyl-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

2-[6-cyclopropyl-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 616.64 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-cyclopropyl-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 155190667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).