(3S)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(4,4-difluoro-2,2-dimethylpyrrolidin-1-yl)pentanoic acid

C27H33F5N4O3 — CID 129226461

About (3S)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(4,4-difluoro-2,2-dimethylpyrrolidin-1-yl)pentanoic acid

(3S)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(4,4-difluoro-2,2-dimethylpyrrolidin-1-yl)pentanoic acid (PubChem CID 129226461) has the molecular formula C27H33F5N4O3 and a molecular weight of 556.58 g/mol. Its IUPAC name is (3S)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(4,4-difluoro-2,2-dimethylpyrrolidin-1-yl)pentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(4,4-difluoro-2,2-dimethylpyrrolidin-1-yl)pentanoic acid
• PubChem CID: 129226461
• Molecular Formula: C27H33F5N4O3
• Molecular Weight: 556.58 g/mol
• Exact Mass: 556.25
• IUPAC Name: (3S)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(4,4-difluoro-2,2-dimethylpyrrolidin-1-yl)pentanoic acid
• SMILES: CC1(C)CC(F)(F)CN1CC[C@@H](CC(=O)O)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1
• InChI: InChI=1S/C27H33F5N4O3/c1-25(2)15-26(28,29)16-35(25)12-11-17(13-23(37)38)33-24(39)21-14-22(36(34-21)18-7-3-4-8-18)19-9-5-6-10-20(19)27(30,31)32/h5-6,9-10,14,17-18H,3-4,7-8,11-13,15-16H2,1-2H3,(H,33,39)(H,37,38)/t17-/m0/s1
• InChIKey: QEHKPDFFHQZVFN-KRWDZBQOSA-N
• XLogP: 5.77
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.58
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(4,4-difluoro-2,2-dimethylpyrrolidin-1-yl)pentanoic acid?

The IUPAC name of (3S)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(4,4-difluoro-2,2-dimethylpyrrolidin-1-yl)pentanoic acid (CID 129226461) is (3S)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(4,4-difluoro-2,2-dimethylpyrrolidin-1-yl)pentanoic acid.

What is the SMILES notation for (3S)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(4,4-difluoro-2,2-dimethylpyrrolidin-1-yl)pentanoic acid?

The canonical SMILES for (3S)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(4,4-difluoro-2,2-dimethylpyrrolidin-1-yl)pentanoic acid is CC1(C)CC(F)(F)CN1CC[C@@H](CC(=O)O)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1.

What is the InChIKey of (3S)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(4,4-difluoro-2,2-dimethylpyrrolidin-1-yl)pentanoic acid?

The InChIKey is QEHKPDFFHQZVFN-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H33F5N4O3/c1-25(2)15-26(28,29)16-35(25)12-11-17(13-23(37)38)33-24(39)21-14-22(36(34-21)18-7-3-4-8-18)19-9-5-6-10-20(19)27(30,31)32/h5-6,9-10,14,17-18H,3-4,7-8,11-13,15-16H2,1-2H3,(H,33,39)(H,37,38)/t17-/m0/s1.

What are the key properties of (3S)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(4,4-difluoro-2,2-dimethylpyrrolidin-1-yl)pentanoic acid?

(3S)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(4,4-difluoro-2,2-dimethylpyrrolidin-1-yl)pentanoic acid has a molecular weight of 556.58 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(4,4-difluoro-2,2-dimethylpyrrolidin-1-yl)pentanoic acid is sourced from PubChem (CID 129226461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).