4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]piperidine-1-carboxamide

C27H34F3N5O3 — CID 15948364

About 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]piperidine-1-carboxamide

4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]piperidine-1-carboxamide (PubChem CID 15948364) has the molecular formula C27H34F3N5O3 and a molecular weight of 533.60 g/mol. Its IUPAC name is 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]piperidine-1-carboxamide
• PubChem CID: 15948364
• Molecular Formula: C27H34F3N5O3
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.26
• IUPAC Name: 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]piperidine-1-carboxamide
• SMILES: C[C@@H](CO)NC(=O)N1CCC(n2ncc(C(=O)N3CC[C@@H](c4ccccc4C(F)(F)F)C3)c2C2CC2)CC1
• InChI: InChI=1S/C27H34F3N5O3/c1-17(16-36)32-26(38)33-12-9-20(10-13-33)35-24(18-6-7-18)22(14-31-35)25(37)34-11-8-19(15-34)21-4-2-3-5-23(21)27(28,29)30/h2-5,14,17-20,36H,6-13,15-16H2,1H3,(H,32,38)/t17-,19+/m0/s1
• InChIKey: CNIIWFPPFBZHDF-PKOBYXMFSA-N
• XLogP: 4.14
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]piperidine-1-carboxamide?

The IUPAC name of 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]piperidine-1-carboxamide (CID 15948364) is 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]piperidine-1-carboxamide.

What is the SMILES notation for 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]piperidine-1-carboxamide?

The canonical SMILES for 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]piperidine-1-carboxamide is C[C@@H](CO)NC(=O)N1CCC(n2ncc(C(=O)N3CC[C@@H](c4ccccc4C(F)(F)F)C3)c2C2CC2)CC1.

What is the InChIKey of 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]piperidine-1-carboxamide?

The InChIKey is CNIIWFPPFBZHDF-PKOBYXMFSA-N. The full InChI is InChI=1S/C27H34F3N5O3/c1-17(16-36)32-26(38)33-12-9-20(10-13-33)35-24(18-6-7-18)22(14-31-35)25(37)34-11-8-19(15-34)21-4-2-3-5-23(21)27(28,29)30/h2-5,14,17-20,36H,6-13,15-16H2,1H3,(H,32,38)/t17-,19+/m0/s1.

What are the key properties of 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]piperidine-1-carboxamide?

4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]piperidine-1-carboxamide has a molecular weight of 533.60 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 15948364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).