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

C29H38F3N5O3 — CID 15947150

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

4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]piperidine-1-carboxamide (PubChem CID 15947150) has the molecular formula C29H38F3N5O3 and a molecular weight of 561.65 g/mol. Its IUPAC name is 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(2S)-1-hydroxy-3-methylbutan-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-hydroxy-3-methylbutan-2-yl]piperidine-1-carboxamide
• PubChem CID: 15947150
• Molecular Formula: C29H38F3N5O3
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.29
• IUPAC Name: 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]piperidine-1-carboxamide
• SMILES: CC(C)[C@@H](CO)NC(=O)N1CCC(n2ncc(C(=O)N3CC[C@@H](c4ccccc4C(F)(F)F)C3)c2C2CC2)CC1
• InChI: InChI=1S/C29H38F3N5O3/c1-18(2)25(17-38)34-28(40)35-13-10-21(11-14-35)37-26(19-7-8-19)23(15-33-37)27(39)36-12-9-20(16-36)22-5-3-4-6-24(22)29(30,31)32/h3-6,15,18-21,25,38H,7-14,16-17H2,1-2H3,(H,34,40)/t20-,25-/m1/s1
• InChIKey: MMFLOLGSNHMHCX-CJFMBICVSA-N
• XLogP: 4.77
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	4.77
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-hydroxy-3-methylbutan-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-hydroxy-3-methylbutan-2-yl]piperidine-1-carboxamide (CID 15947150) is 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(2S)-1-hydroxy-3-methylbutan-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-hydroxy-3-methylbutan-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-hydroxy-3-methylbutan-2-yl]piperidine-1-carboxamide is CC(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-hydroxy-3-methylbutan-2-yl]piperidine-1-carboxamide?

The InChIKey is MMFLOLGSNHMHCX-CJFMBICVSA-N. The full InChI is InChI=1S/C29H38F3N5O3/c1-18(2)25(17-38)34-28(40)35-13-10-21(11-14-35)37-26(19-7-8-19)23(15-33-37)27(39)36-12-9-20(16-36)22-5-3-4-6-24(22)29(30,31)32/h3-6,15,18-21,25,38H,7-14,16-17H2,1-2H3,(H,34,40)/t20-,25-/m1/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-hydroxy-3-methylbutan-2-yl]piperidine-1-carboxamide?

4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]piperidine-1-carboxamide has a molecular weight of 561.65 g/mol, XLogP of 4.77, 7 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-hydroxy-3-methylbutan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 15947150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).