[5-cyclopropyl-3-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone

C31H39F3N4O3 — CID 89215265

About [5-cyclopropyl-3-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone

[5-cyclopropyl-3-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone (PubChem CID 89215265) has the molecular formula C31H39F3N4O3 and a molecular weight of 572.67 g/mol. Its IUPAC name is [5-cyclopropyl-3-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-cyclopropyl-3-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone
• PubChem CID: 89215265
• Molecular Formula: C31H39F3N4O3
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.30
• IUPAC Name: [5-cyclopropyl-3-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone
• SMILES: C/C=C\C(=C/CC)c1nn(-c2cccc(OC(F)(F)F)c2)c(C2CC2)c1C(=O)N1CCC(N2CCC[C@H]2CO)CC1
• InChI: InChI=1S/C31H39F3N4O3/c1-3-7-21(8-4-2)28-27(30(40)36-17-14-23(15-18-36)37-16-6-10-25(37)20-39)29(22-12-13-22)38(35-28)24-9-5-11-26(19-24)41-31(32,33)34/h3,5,7-9,11,19,22-23,25,39H,4,6,10,12-18,20H2,1-2H3/b7-3-,21-8+/t25-/m0/s1
• InChIKey: ICXPZKKMSJIVBG-YYPSPTHBSA-N
• XLogP: 6.08
• TPSA: 70.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-3-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone?

The IUPAC name of [5-cyclopropyl-3-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone (CID 89215265) is [5-cyclopropyl-3-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [5-cyclopropyl-3-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone?

The canonical SMILES for [5-cyclopropyl-3-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone is C/C=C\C(=C/CC)c1nn(-c2cccc(OC(F)(F)F)c2)c(C2CC2)c1C(=O)N1CCC(N2CCC[C@H]2CO)CC1.

What is the InChIKey of [5-cyclopropyl-3-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone?

The InChIKey is ICXPZKKMSJIVBG-YYPSPTHBSA-N. The full InChI is InChI=1S/C31H39F3N4O3/c1-3-7-21(8-4-2)28-27(30(40)36-17-14-23(15-18-36)37-16-6-10-25(37)20-39)29(22-12-13-22)38(35-28)24-9-5-11-26(19-24)41-31(32,33)34/h3,5,7-9,11,19,22-23,25,39H,4,6,10,12-18,20H2,1-2H3/b7-3-,21-8+/t25-/m0/s1.

What are the key properties of [5-cyclopropyl-3-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone?

[5-cyclopropyl-3-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 572.67 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-cyclopropyl-3-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 89215265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).