(5S)-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid

C24H21F7N4O4 — CID 170758780

About (5S)-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid

(5S)-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid (PubChem CID 170758780) has the molecular formula C24H21F7N4O4 and a molecular weight of 562.44 g/mol. Its IUPAC name is (5S)-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid.

Molecular Properties

• Compound Name: (5S)-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid
• PubChem CID: 170758780
• Molecular Formula: C24H21F7N4O4
• Molecular Weight: 562.44 g/mol
• Exact Mass: 562.15
• IUPAC Name: (5S)-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid
• SMILES: O=C(O)[C@@H]1CN(C(=O)c2cnn(Cc3ccc(F)cc3C(F)(F)F)c2)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2
• InChI: InChI=1S/C24H21F7N4O4/c25-15-2-1-13(16(5-15)23(26,27)28)7-35-8-14(6-32-35)18(36)33-9-17(19(37)38)21(10-33)11-34(12-21)20(39)22(3-4-22)24(29,30)31/h1-2,5-6,8,17H,3-4,7,9-12H2,(H,37,38)/t17-/m0/s1
• InChIKey: XPEVQNZTOAXFJK-KRWDZBQOSA-N
• XLogP: 3.42
• TPSA: 95.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.44
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5S)-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid?

The IUPAC name of (5S)-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid (CID 170758780) is (5S)-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid.

What is the SMILES notation for (5S)-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid?

The canonical SMILES for (5S)-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)c2cnn(Cc3ccc(F)cc3C(F)(F)F)c2)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2.

What is the InChIKey of (5S)-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid?

The InChIKey is XPEVQNZTOAXFJK-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H21F7N4O4/c25-15-2-1-13(16(5-15)23(26,27)28)7-35-8-14(6-32-35)18(36)33-9-17(19(37)38)21(10-33)11-34(12-21)20(39)22(3-4-22)24(29,30)31/h1-2,5-6,8,17H,3-4,7,9-12H2,(H,37,38)/t17-/m0/s1.

What are the key properties of (5S)-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid?

(5S)-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid has a molecular weight of 562.44 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid is sourced from PubChem (CID 170758780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).