[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1-(pyridine-2-carbonyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-4-yl]-pyridin-3-ylmethanone

C30H23F5N6O3 — CID 163286734

About [3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1-(pyridine-2-carbonyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-4-yl]-pyridin-3-ylmethanone

[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1-(pyridine-2-carbonyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-4-yl]-pyridin-3-ylmethanone (PubChem CID 163286734) has the molecular formula C30H23F5N6O3 and a molecular weight of 610.54 g/mol. Its IUPAC name is [3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1-(pyridine-2-carbonyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-4-yl]-pyridin-3-ylmethanone.

Molecular Properties

• Compound Name: [3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1-(pyridine-2-carbonyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-4-yl]-pyridin-3-ylmethanone
• PubChem CID: 163286734
• Molecular Formula: C30H23F5N6O3
• Molecular Weight: 610.54 g/mol
• Exact Mass: 610.18
• IUPAC Name: [3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1-(pyridine-2-carbonyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-4-yl]-pyridin-3-ylmethanone
• SMILES: O=C(c1cccnc1)C1NCc2c1c(C(=O)N1CCC(c3ccc(F)c(F)c3C(F)(F)F)CC1)nn2C(=O)c1ccccn1
• InChI: InChI=1S/C30H23F5N6O3/c31-19-7-6-18(23(24(19)32)30(33,34)35)16-8-12-40(13-9-16)29(44)26-22-21(41(39-26)28(43)20-5-1-2-11-37-20)15-38-25(22)27(42)17-4-3-10-36-14-17/h1-7,10-11,14,16,25,38H,8-9,12-13,15H2
• InChIKey: JDPMGUITPPXLBT-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 110.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.54
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1-(pyridine-2-carbonyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-4-yl]-pyridin-3-ylmethanone?

The IUPAC name of [3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1-(pyridine-2-carbonyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-4-yl]-pyridin-3-ylmethanone (CID 163286734) is [3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1-(pyridine-2-carbonyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-4-yl]-pyridin-3-ylmethanone.

What is the SMILES notation for [3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1-(pyridine-2-carbonyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-4-yl]-pyridin-3-ylmethanone?

The canonical SMILES for [3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1-(pyridine-2-carbonyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-4-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)C1NCc2c1c(C(=O)N1CCC(c3ccc(F)c(F)c3C(F)(F)F)CC1)nn2C(=O)c1ccccn1.

What is the InChIKey of [3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1-(pyridine-2-carbonyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-4-yl]-pyridin-3-ylmethanone?

The InChIKey is JDPMGUITPPXLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F5N6O3/c31-19-7-6-18(23(24(19)32)30(33,34)35)16-8-12-40(13-9-16)29(44)26-22-21(41(39-26)28(43)20-5-1-2-11-37-20)15-38-25(22)27(42)17-4-3-10-36-14-17/h1-7,10-11,14,16,25,38H,8-9,12-13,15H2.

What are the key properties of [3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1-(pyridine-2-carbonyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-4-yl]-pyridin-3-ylmethanone?

[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1-(pyridine-2-carbonyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-4-yl]-pyridin-3-ylmethanone has a molecular weight of 610.54 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1-(pyridine-2-carbonyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-4-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 163286734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).