(3S)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-[(3R)-3-fluoropyrrolidin-1-yl]pentanoic acid

C25H30F4N4O3 — CID 129226452

About (3S)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-[(3R)-3-fluoropyrrolidin-1-yl]pentanoic acid

(3S)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-[(3R)-3-fluoropyrrolidin-1-yl]pentanoic acid (PubChem CID 129226452) has the molecular formula C25H30F4N4O3 and a molecular weight of 510.53 g/mol. Its IUPAC name is (3S)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-[(3R)-3-fluoropyrrolidin-1-yl]pentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-[(3R)-3-fluoropyrrolidin-1-yl]pentanoic acid
• PubChem CID: 129226452
• Molecular Formula: C25H30F4N4O3
• Molecular Weight: 510.53 g/mol
• Exact Mass: 510.23
• IUPAC Name: (3S)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-[(3R)-3-fluoropyrrolidin-1-yl]pentanoic acid
• SMILES: O=C(O)C[C@H](CCN1CC[C@@H](F)C1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1
• InChI: InChI=1S/C25H30F4N4O3/c26-16-9-11-32(15-16)12-10-17(13-23(34)35)30-24(36)21-14-22(33(31-21)18-5-1-2-6-18)19-7-3-4-8-20(19)25(27,28)29/h3-4,7-8,14,16-18H,1-2,5-6,9-13,15H2,(H,30,36)(H,34,35)/t16-,17+/m1/s1
• InChIKey: YJDSKMAXKCZHAU-SJORKVTESA-N
• XLogP: 4.69
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.53
LogP ≤ 5	4.69
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-[(3R)-3-fluoropyrrolidin-1-yl]pentanoic acid?

The IUPAC name of (3S)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-[(3R)-3-fluoropyrrolidin-1-yl]pentanoic acid (CID 129226452) is (3S)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-[(3R)-3-fluoropyrrolidin-1-yl]pentanoic acid.

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

The canonical SMILES for (3S)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-[(3R)-3-fluoropyrrolidin-1-yl]pentanoic acid is O=C(O)C[C@H](CCN1CC[C@@H](F)C1)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-[(3R)-3-fluoropyrrolidin-1-yl]pentanoic acid?

The InChIKey is YJDSKMAXKCZHAU-SJORKVTESA-N. The full InChI is InChI=1S/C25H30F4N4O3/c26-16-9-11-32(15-16)12-10-17(13-23(34)35)30-24(36)21-14-22(33(31-21)18-5-1-2-6-18)19-7-3-4-8-20(19)25(27,28)29/h3-4,7-8,14,16-18H,1-2,5-6,9-13,15H2,(H,30,36)(H,34,35)/t16-,17+/m1/s1.

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

(3S)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-[(3R)-3-fluoropyrrolidin-1-yl]pentanoic acid has a molecular weight of 510.53 g/mol, XLogP of 4.69, 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-[(3R)-3-fluoropyrrolidin-1-yl]pentanoic acid is sourced from PubChem (CID 129226452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).