[5-cyclopropyl-1-[1-[4-(dimethylamino)piperidine-1-carbonyl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone

C31H41F3N6O2 — CID 15948707

About [5-cyclopropyl-1-[1-[4-(dimethylamino)piperidine-1-carbonyl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone

[5-cyclopropyl-1-[1-[4-(dimethylamino)piperidine-1-carbonyl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone (PubChem CID 15948707) has the molecular formula C31H41F3N6O2 and a molecular weight of 586.70 g/mol. Its IUPAC name is [5-cyclopropyl-1-[1-[4-(dimethylamino)piperidine-1-carbonyl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-cyclopropyl-1-[1-[4-(dimethylamino)piperidine-1-carbonyl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
• PubChem CID: 15948707
• Molecular Formula: C31H41F3N6O2
• Molecular Weight: 586.70 g/mol
• Exact Mass: 586.32
• IUPAC Name: [5-cyclopropyl-1-[1-[4-(dimethylamino)piperidine-1-carbonyl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
• SMILES: CN(C)C1CCN(C(=O)N2CCC(n3ncc(C(=O)N4CC[C@@H](c5ccccc5C(F)(F)F)C4)c3C3CC3)CC2)CC1
• InChI: InChI=1S/C31H41F3N6O2/c1-36(2)23-10-15-37(16-11-23)30(42)38-17-12-24(13-18-38)40-28(21-7-8-21)26(19-35-40)29(41)39-14-9-22(20-39)25-5-3-4-6-27(25)31(32,33)34/h3-6,19,21-24H,7-18,20H2,1-2H3/t22-/m1/s1
• InChIKey: WODIVPKBUJFPFQ-JOCHJYFZSA-N
• XLogP: 5.19
• TPSA: 64.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.70
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-1-[1-[4-(dimethylamino)piperidine-1-carbonyl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?

The IUPAC name of [5-cyclopropyl-1-[1-[4-(dimethylamino)piperidine-1-carbonyl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone (CID 15948707) is [5-cyclopropyl-1-[1-[4-(dimethylamino)piperidine-1-carbonyl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for [5-cyclopropyl-1-[1-[4-(dimethylamino)piperidine-1-carbonyl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?

The canonical SMILES for [5-cyclopropyl-1-[1-[4-(dimethylamino)piperidine-1-carbonyl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone is CN(C)C1CCN(C(=O)N2CCC(n3ncc(C(=O)N4CC[C@@H](c5ccccc5C(F)(F)F)C4)c3C3CC3)CC2)CC1.

What is the InChIKey of [5-cyclopropyl-1-[1-[4-(dimethylamino)piperidine-1-carbonyl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?

The InChIKey is WODIVPKBUJFPFQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H41F3N6O2/c1-36(2)23-10-15-37(16-11-23)30(42)38-17-12-24(13-18-38)40-28(21-7-8-21)26(19-35-40)29(41)39-14-9-22(20-39)25-5-3-4-6-27(25)31(32,33)34/h3-6,19,21-24H,7-18,20H2,1-2H3/t22-/m1/s1.

What are the key properties of [5-cyclopropyl-1-[1-[4-(dimethylamino)piperidine-1-carbonyl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?

[5-cyclopropyl-1-[1-[4-(dimethylamino)piperidine-1-carbonyl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 586.70 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-cyclopropyl-1-[1-[4-(dimethylamino)piperidine-1-carbonyl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 15948707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).