[3-[4-[3-fluoro-4-methyl-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-pyridin-2-ylmethanone

C25H23F4N5O2 — CID 170244824

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

[3-[4-[3-fluoro-4-methyl-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-pyridin-2-ylmethanone (PubChem CID 170244824) has the molecular formula C25H23F4N5O2 and a molecular weight of 501.48 g/mol. Its IUPAC name is [3-[4-[3-fluoro-4-methyl-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-pyridin-2-ylmethanone.

Molecular Properties

• Compound Name: [3-[4-[3-fluoro-4-methyl-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-pyridin-2-ylmethanone
• PubChem CID: 170244824
• Molecular Formula: C25H23F4N5O2
• Molecular Weight: 501.48 g/mol
• Exact Mass: 501.18
• IUPAC Name: [3-[4-[3-fluoro-4-methyl-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-pyridin-2-ylmethanone
• SMILES: Cc1ccc(C2CCN(C(=O)c3n[nH]c4c3CN(C(=O)c3ccccn3)C4)CC2)c(C(F)(F)F)c1F
• InChI: InChI=1S/C25H23F4N5O2/c1-14-5-6-16(20(21(14)26)25(27,28)29)15-7-10-33(11-8-15)24(36)22-17-12-34(13-19(17)31-32-22)23(35)18-4-2-3-9-30-18/h2-6,9,15H,7-8,10-13H2,1H3,(H,31,32)
• InChIKey: GPBSVXGSZHFWGP-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.48
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [3-[4-[3-fluoro-4-methyl-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-pyridin-2-ylmethanone (CID 170244824) is [3-[4-[3-fluoro-4-methyl-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-pyridin-2-ylmethanone.

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

The canonical SMILES for [3-[4-[3-fluoro-4-methyl-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-pyridin-2-ylmethanone is Cc1ccc(C2CCN(C(=O)c3n[nH]c4c3CN(C(=O)c3ccccn3)C4)CC2)c(C(F)(F)F)c1F.

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

The InChIKey is GPBSVXGSZHFWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N5O2/c1-14-5-6-16(20(21(14)26)25(27,28)29)15-7-10-33(11-8-15)24(36)22-17-12-34(13-19(17)31-32-22)23(35)18-4-2-3-9-30-18/h2-6,9,15H,7-8,10-13H2,1H3,(H,31,32).

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

[3-[4-[3-fluoro-4-methyl-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-pyridin-2-ylmethanone has a molecular weight of 501.48 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[3-fluoro-4-methyl-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 170244824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).