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

C24H20F5N5O2 — CID 118483448

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

[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-pyridin-2-ylmethanone (PubChem CID 118483448) has the molecular formula C24H20F5N5O2 and a molecular weight of 505.45 g/mol. Its IUPAC name is [3-[4-[3,4-difluoro-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-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-pyridin-2-ylmethanone
• PubChem CID: 118483448
• Molecular Formula: C24H20F5N5O2
• Molecular Weight: 505.45 g/mol
• Exact Mass: 505.15
• IUPAC Name: [3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-pyridin-2-ylmethanone
• SMILES: O=C(c1ccccn1)N1Cc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1
• InChI: InChI=1S/C24H20F5N5O2/c25-16-5-4-14(19(20(16)26)24(27,28)29)13-6-9-33(10-7-13)23(36)21-15-11-34(12-18(15)31-32-21)22(35)17-3-1-2-8-30-17/h1-5,8,13H,6-7,9-12H2,(H,31,32)
• InChIKey: ATUWTLTWUJDGJA-UHFFFAOYSA-N
• XLogP: 4.28
• 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	505.45
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3-[4-[3,4-difluoro-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-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-pyridin-2-ylmethanone (CID 118483448) is [3-[4-[3,4-difluoro-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-[3,4-difluoro-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-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)N1Cc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1.

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

The InChIKey is ATUWTLTWUJDGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F5N5O2/c25-16-5-4-14(19(20(16)26)24(27,28)29)13-6-9-33(10-7-13)23(36)21-15-11-34(12-18(15)31-32-21)22(35)17-3-1-2-8-30-17/h1-5,8,13H,6-7,9-12H2,(H,31,32).

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

[3-[4-[3,4-difluoro-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 505.45 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[3,4-difluoro-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 118483448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).