4-chloro-1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid

C25H29ClF3N5O3 — CID 135384018

About 4-chloro-1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid

4-chloro-1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 135384018) has the molecular formula C25H29ClF3N5O3 and a molecular weight of 539.99 g/mol. Its IUPAC name is 4-chloro-1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-chloro-1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid
• PubChem CID: 135384018
• Molecular Formula: C25H29ClF3N5O3
• Molecular Weight: 539.99 g/mol
• Exact Mass: 539.19
• IUPAC Name: 4-chloro-1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid
• SMILES: O=C(O)c1nn(C(=O)N2CCC3(CCN(Cc4ccc(N5CCCC5)cc4C(F)(F)F)C3)CC2)cc1Cl
• InChI: InChI=1S/C25H29ClF3N5O3/c26-20-15-34(30-21(20)22(35)36)23(37)33-11-6-24(7-12-33)5-10-31(16-24)14-17-3-4-18(32-8-1-2-9-32)13-19(17)25(27,28)29/h3-4,13,15H,1-2,5-12,14,16H2,(H,35,36)
• InChIKey: NTHSXTLDCMVZJE-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 81.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.99
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid?

The IUPAC name of 4-chloro-1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid (CID 135384018) is 4-chloro-1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid.

What is the SMILES notation for 4-chloro-1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid?

The canonical SMILES for 4-chloro-1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid is O=C(O)c1nn(C(=O)N2CCC3(CCN(Cc4ccc(N5CCCC5)cc4C(F)(F)F)C3)CC2)cc1Cl.

What is the InChIKey of 4-chloro-1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid?

The InChIKey is NTHSXTLDCMVZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF3N5O3/c26-20-15-34(30-21(20)22(35)36)23(37)33-11-6-24(7-12-33)5-10-31(16-24)14-17-3-4-18(32-8-1-2-9-32)13-19(17)25(27,28)29/h3-4,13,15H,1-2,5-12,14,16H2,(H,35,36).

What are the key properties of 4-chloro-1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid?

4-chloro-1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 539.99 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 135384018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).