methyl 2-[[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbonyl]amino]benzoate

C32H34F3N5O4 — CID 67434969

About methyl 2-[[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbonyl]amino]benzoate

methyl 2-[[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbonyl]amino]benzoate (PubChem CID 67434969) has the molecular formula C32H34F3N5O4 and a molecular weight of 609.65 g/mol. Its IUPAC name is methyl 2-[[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbonyl]amino]benzoate
• PubChem CID: 67434969
• Molecular Formula: C32H34F3N5O4
• Molecular Weight: 609.65 g/mol
• Exact Mass: 609.26
• IUPAC Name: methyl 2-[[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbonyl]amino]benzoate
• SMILES: COC(=O)c1ccccc1NC(=O)N1CCC(n2ncc(C(=O)N3CC[C@@H](c4ccccc4C(F)(F)F)C3)c2C2CC2)CC1
• InChI: InChI=1S/C32H34F3N5O4/c1-44-30(42)24-7-3-5-9-27(24)37-31(43)38-16-13-22(14-17-38)40-28(20-10-11-20)25(18-36-40)29(41)39-15-12-21(19-39)23-6-2-4-8-26(23)32(33,34)35/h2-9,18,20-22H,10-17,19H2,1H3,(H,37,43)/t21-/m1/s1
• InChIKey: XUJZSTVWOZGJIJ-OAQYLSRUSA-N
• XLogP: 6.06
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.65
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbonyl]amino]benzoate (CID 67434969) is methyl 2-[[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbonyl]amino]benzoate.

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

The canonical SMILES for methyl 2-[[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)N1CCC(n2ncc(C(=O)N3CC[C@@H](c4ccccc4C(F)(F)F)C3)c2C2CC2)CC1.

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

The InChIKey is XUJZSTVWOZGJIJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H34F3N5O4/c1-44-30(42)24-7-3-5-9-27(24)37-31(43)38-16-13-22(14-17-38)40-28(20-10-11-20)25(18-36-40)29(41)39-15-12-21(19-39)23-6-2-4-8-26(23)32(33,34)35/h2-9,18,20-22H,10-17,19H2,1H3,(H,37,43)/t21-/m1/s1.

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

methyl 2-[[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbonyl]amino]benzoate has a molecular weight of 609.65 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 67434969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).