[3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-pyrrolidin-1-ylmethanone

C23H26F5N5O2 — CID 123762623

About [3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-pyrrolidin-1-ylmethanone

[3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-pyrrolidin-1-ylmethanone (PubChem CID 123762623) has the molecular formula C23H26F5N5O2 and a molecular weight of 499.48 g/mol. Its IUPAC name is [3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: [3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-pyrrolidin-1-ylmethanone
• PubChem CID: 123762623
• Molecular Formula: C23H26F5N5O2
• Molecular Weight: 499.48 g/mol
• Exact Mass: 499.20
• IUPAC Name: [3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-pyrrolidin-1-ylmethanone
• SMILES: O=C(N1CCCC1)N1Cc2[nH]nc(C(O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1
• InChI: InChI=1S/C23H26F5N5O2/c24-16-4-3-14(18(19(16)25)23(26,27)28)13-5-9-31(10-6-13)21(34)20-15-11-33(12-17(15)29-30-20)22(35)32-7-1-2-8-32/h3-4,13,21,34H,1-2,5-12H2,(H,29,30)
• InChIKey: KVIOFYWQXICNKN-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 75.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.48
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-pyrrolidin-1-ylmethanone?

The IUPAC name of [3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-pyrrolidin-1-ylmethanone (CID 123762623) is [3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for [3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for [3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-pyrrolidin-1-ylmethanone is O=C(N1CCCC1)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]piperidin-1-yl]-hydroxymethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-pyrrolidin-1-ylmethanone?

The InChIKey is KVIOFYWQXICNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F5N5O2/c24-16-4-3-14(18(19(16)25)23(26,27)28)13-5-9-31(10-6-13)21(34)20-15-11-33(12-17(15)29-30-20)22(35)32-7-1-2-8-32/h3-4,13,21,34H,1-2,5-12H2,(H,29,30).

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

[3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 499.48 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 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]piperidin-1-yl]-hydroxymethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 123762623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).