3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3,4-difluoropyrrolidin-1-yl)pentanoic acid;hydrochloride

C25H30ClF5N4O3 — CID 145329461

About 3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3,4-difluoropyrrolidin-1-yl)pentanoic acid;hydrochloride

3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3,4-difluoropyrrolidin-1-yl)pentanoic acid;hydrochloride (PubChem CID 145329461) has the molecular formula C25H30ClF5N4O3 and a molecular weight of 564.98 g/mol. Its IUPAC name is 3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3,4-difluoropyrrolidin-1-yl)pentanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3,4-difluoropyrrolidin-1-yl)pentanoic acid;hydrochloride
• PubChem CID: 145329461
• Molecular Formula: C25H30ClF5N4O3
• Molecular Weight: 564.98 g/mol
• Exact Mass: 564.19
• IUPAC Name: 3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3,4-difluoropyrrolidin-1-yl)pentanoic acid;hydrochloride
• SMILES: Cl.O=C(O)CC(CCN1CC(F)C(F)C1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1
• InChI: InChI=1S/C25H29F5N4O3.ClH/c26-19-13-33(14-20(19)27)10-9-15(11-23(35)36)31-24(37)21-12-22(34(32-21)16-5-1-2-6-16)17-7-3-4-8-18(17)25(28,29)30;/h3-4,7-8,12,15-16,19-20H,1-2,5-6,9-11,13-14H2,(H,31,37)(H,35,36);1H
• InChIKey: GXBJQVCYSVSXTL-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.98
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3,4-difluoropyrrolidin-1-yl)pentanoic acid;hydrochloride (CID 145329461) is 3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3,4-difluoropyrrolidin-1-yl)pentanoic acid;hydrochloride.

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

The canonical SMILES for 3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3,4-difluoropyrrolidin-1-yl)pentanoic acid;hydrochloride is Cl.O=C(O)CC(CCN1CC(F)C(F)C1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1.

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

The InChIKey is GXBJQVCYSVSXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F5N4O3.ClH/c26-19-13-33(14-20(19)27)10-9-15(11-23(35)36)31-24(37)21-12-22(34(32-21)16-5-1-2-6-16)17-7-3-4-8-18(17)25(28,29)30;/h3-4,7-8,12,15-16,19-20H,1-2,5-6,9-11,13-14H2,(H,31,37)(H,35,36);1H.

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

3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3,4-difluoropyrrolidin-1-yl)pentanoic acid;hydrochloride has a molecular weight of 564.98 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3,4-difluoropyrrolidin-1-yl)pentanoic acid;hydrochloride is sourced from PubChem (CID 145329461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).