3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(7,7-difluoro-2-azaspiro[3.3]heptan-2-yl)pentanoic acid;hydrochloride

C27H32ClF5N4O3 — CID 145329535

About 3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(7,7-difluoro-2-azaspiro[3.3]heptan-2-yl)pentanoic acid;hydrochloride

3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(7,7-difluoro-2-azaspiro[3.3]heptan-2-yl)pentanoic acid;hydrochloride (PubChem CID 145329535) has the molecular formula C27H32ClF5N4O3 and a molecular weight of 591.02 g/mol. Its IUPAC name is 3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(7,7-difluoro-2-azaspiro[3.3]heptan-2-yl)pentanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(7,7-difluoro-2-azaspiro[3.3]heptan-2-yl)pentanoic acid;hydrochloride
• PubChem CID: 145329535
• Molecular Formula: C27H32ClF5N4O3
• Molecular Weight: 591.02 g/mol
• Exact Mass: 590.21
• IUPAC Name: 3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(7,7-difluoro-2-azaspiro[3.3]heptan-2-yl)pentanoic acid;hydrochloride
• SMILES: Cl.O=C(O)CC(CCN1CC2(CCC2(F)F)C1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1
• InChI: InChI=1S/C27H31F5N4O3.ClH/c28-26(29)11-10-25(26)15-35(16-25)12-9-17(13-23(37)38)33-24(39)21-14-22(36(34-21)18-5-1-2-6-18)19-7-3-4-8-20(19)27(30,31)32;/h3-4,7-8,14,17-18H,1-2,5-6,9-13,15-16H2,(H,33,39)(H,37,38);1H
• InChIKey: GTOIYRNMMIIBLG-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.02
LogP ≤ 5	5.80
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-(7,7-difluoro-2-azaspiro[3.3]heptan-2-yl)pentanoic acid;hydrochloride?

The IUPAC name of 3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(7,7-difluoro-2-azaspiro[3.3]heptan-2-yl)pentanoic acid;hydrochloride (CID 145329535) is 3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(7,7-difluoro-2-azaspiro[3.3]heptan-2-yl)pentanoic acid;hydrochloride.

What is the SMILES notation for 3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(7,7-difluoro-2-azaspiro[3.3]heptan-2-yl)pentanoic acid;hydrochloride?

The canonical SMILES for 3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(7,7-difluoro-2-azaspiro[3.3]heptan-2-yl)pentanoic acid;hydrochloride is Cl.O=C(O)CC(CCN1CC2(CCC2(F)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-(7,7-difluoro-2-azaspiro[3.3]heptan-2-yl)pentanoic acid;hydrochloride?

The InChIKey is GTOIYRNMMIIBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F5N4O3.ClH/c28-26(29)11-10-25(26)15-35(16-25)12-9-17(13-23(37)38)33-24(39)21-14-22(36(34-21)18-5-1-2-6-18)19-7-3-4-8-20(19)27(30,31)32;/h3-4,7-8,14,17-18H,1-2,5-6,9-13,15-16H2,(H,33,39)(H,37,38);1H.

What are the key properties of 3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(7,7-difluoro-2-azaspiro[3.3]heptan-2-yl)pentanoic acid;hydrochloride?

3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(7,7-difluoro-2-azaspiro[3.3]heptan-2-yl)pentanoic acid;hydrochloride has a molecular weight of 591.02 g/mol, XLogP of 5.80, 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-(7,7-difluoro-2-azaspiro[3.3]heptan-2-yl)pentanoic acid;hydrochloride is sourced from PubChem (CID 145329535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).