[5-cyclopropyl-1-[1-[1-(hydroxymethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone

C28H33F3N4O3 — CID 15947669

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

[5-cyclopropyl-1-[1-[1-(hydroxymethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone (PubChem CID 15947669) has the molecular formula C28H33F3N4O3 and a molecular weight of 530.59 g/mol. Its IUPAC name is [5-cyclopropyl-1-[1-[1-(hydroxymethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-cyclopropyl-1-[1-[1-(hydroxymethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
• PubChem CID: 15947669
• Molecular Formula: C28H33F3N4O3
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.25
• IUPAC Name: [5-cyclopropyl-1-[1-[1-(hydroxymethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
• SMILES: O=C(c1cnn(C2CCN(C(=O)C3(CO)CC3)CC2)c1C1CC1)N1CC[C@@H](c2ccccc2C(F)(F)F)C1
• InChI: InChI=1S/C28H33F3N4O3/c29-28(30,31)23-4-2-1-3-21(23)19-7-12-34(16-19)25(37)22-15-32-35(24(22)18-5-6-18)20-8-13-33(14-9-20)26(38)27(17-36)10-11-27/h1-4,15,18-20,36H,5-14,16-17H2/t19-/m1/s1
• InChIKey: MOKCRXJQTZJQLM-LJQANCHMSA-N
• XLogP: 4.34
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [5-cyclopropyl-1-[1-[1-(hydroxymethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone (CID 15947669) is [5-cyclopropyl-1-[1-[1-(hydroxymethyl)cyclopropanecarbonyl]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-[1-(hydroxymethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?

The canonical SMILES for [5-cyclopropyl-1-[1-[1-(hydroxymethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone is O=C(c1cnn(C2CCN(C(=O)C3(CO)CC3)CC2)c1C1CC1)N1CC[C@@H](c2ccccc2C(F)(F)F)C1.

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

The InChIKey is MOKCRXJQTZJQLM-LJQANCHMSA-N. The full InChI is InChI=1S/C28H33F3N4O3/c29-28(30,31)23-4-2-1-3-21(23)19-7-12-34(16-19)25(37)22-15-32-35(24(22)18-5-6-18)20-8-13-33(14-9-20)26(38)27(17-36)10-11-27/h1-4,15,18-20,36H,5-14,16-17H2/t19-/m1/s1.

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

[5-cyclopropyl-1-[1-[1-(hydroxymethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 530.59 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-cyclopropyl-1-[1-[1-(hydroxymethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 15947669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).