4-cyclopropyl-6-[1-[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one

C31H36F2N6O2 — CID 155190673

About 4-cyclopropyl-6-[1-[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one

4-cyclopropyl-6-[1-[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 155190673) has the molecular formula C31H36F2N6O2 and a molecular weight of 562.67 g/mol. Its IUPAC name is 4-cyclopropyl-6-[1-[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

• Compound Name: 4-cyclopropyl-6-[1-[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
• PubChem CID: 155190673
• Molecular Formula: C31H36F2N6O2
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.29
• IUPAC Name: 4-cyclopropyl-6-[1-[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
• SMILES: CC(c1cc2c(c(C3CC3)n1)CN(c1cccc(C3(Cc4nncn4C)COC3)c1)C2=O)N1CCC(F)(F)[C@H](C)C1
• InChI: InChI=1S/C31H36F2N6O2/c1-19-14-38(10-9-31(19,32)33)20(2)26-12-24-25(28(35-26)21-7-8-21)15-39(29(24)40)23-6-4-5-22(11-23)30(16-41-17-30)13-27-36-34-18-37(27)3/h4-6,11-12,18-21H,7-10,13-17H2,1-3H3/t19-,20?/m1/s1
• InChIKey: OISJDXXQZVMYHU-FIWHBWSRSA-N
• XLogP: 4.80
• TPSA: 76.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-6-[1-[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?

The IUPAC name of 4-cyclopropyl-6-[1-[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one (CID 155190673) is 4-cyclopropyl-6-[1-[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one.

What is the SMILES notation for 4-cyclopropyl-6-[1-[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?

The canonical SMILES for 4-cyclopropyl-6-[1-[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one is CC(c1cc2c(c(C3CC3)n1)CN(c1cccc(C3(Cc4nncn4C)COC3)c1)C2=O)N1CCC(F)(F)[C@H](C)C1.

What is the InChIKey of 4-cyclopropyl-6-[1-[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?

The InChIKey is OISJDXXQZVMYHU-FIWHBWSRSA-N. The full InChI is InChI=1S/C31H36F2N6O2/c1-19-14-38(10-9-31(19,32)33)20(2)26-12-24-25(28(35-26)21-7-8-21)15-39(29(24)40)23-6-4-5-22(11-23)30(16-41-17-30)13-27-36-34-18-37(27)3/h4-6,11-12,18-21H,7-10,13-17H2,1-3H3/t19-,20?/m1/s1.

What are the key properties of 4-cyclopropyl-6-[1-[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?

4-cyclopropyl-6-[1-[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 562.67 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-6-[1-[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 155190673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).