1-[3-[3-(2-ethylpiperidine-1-carbonyl)-2-fluorophenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

C30H31FN6O3 — CID 160988056

About 1-[3-[3-(2-ethylpiperidine-1-carbonyl)-2-fluorophenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

1-[3-[3-(2-ethylpiperidine-1-carbonyl)-2-fluorophenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (PubChem CID 160988056) has the molecular formula C30H31FN6O3 and a molecular weight of 542.62 g/mol. Its IUPAC name is 1-[3-[3-(2-ethylpiperidine-1-carbonyl)-2-fluorophenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[3-(2-ethylpiperidine-1-carbonyl)-2-fluorophenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
• PubChem CID: 160988056
• Molecular Formula: C30H31FN6O3
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.24
• IUPAC Name: 1-[3-[3-(2-ethylpiperidine-1-carbonyl)-2-fluorophenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
• SMILES: CCC1CCCCN1C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3C[C@H]3c3cn(C)nn3)c2)c1F
• InChI: InChI=1S/C30H31FN6O3/c1-3-19-9-4-5-13-36(19)29(38)22-12-7-11-21(27(22)31)18-8-6-10-20(14-18)37-28(25(16-32-37)30(39)40)24-15-23(24)26-17-35(2)34-33-26/h6-8,10-12,14,16-17,19,23-24H,3-5,9,13,15H2,1-2H3,(H,39,40)/t19?,23-,24?/m1/s1
• InChIKey: TUFYFCWQRYTEOM-PAHOBDAQSA-N
• XLogP: 5.18
• TPSA: 106.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(2-ethylpiperidine-1-carbonyl)-2-fluorophenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?

The IUPAC name of 1-[3-[3-(2-ethylpiperidine-1-carbonyl)-2-fluorophenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (CID 160988056) is 1-[3-[3-(2-ethylpiperidine-1-carbonyl)-2-fluorophenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[3-[3-(2-ethylpiperidine-1-carbonyl)-2-fluorophenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[3-[3-(2-ethylpiperidine-1-carbonyl)-2-fluorophenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid is CCC1CCCCN1C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3C[C@H]3c3cn(C)nn3)c2)c1F.

What is the InChIKey of 1-[3-[3-(2-ethylpiperidine-1-carbonyl)-2-fluorophenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?

The InChIKey is TUFYFCWQRYTEOM-PAHOBDAQSA-N. The full InChI is InChI=1S/C30H31FN6O3/c1-3-19-9-4-5-13-36(19)29(38)22-12-7-11-21(27(22)31)18-8-6-10-20(14-18)37-28(25(16-32-37)30(39)40)24-15-23(24)26-17-35(2)34-33-26/h6-8,10-12,14,16-17,19,23-24H,3-5,9,13,15H2,1-2H3,(H,39,40)/t19?,23-,24?/m1/s1.

What are the key properties of 1-[3-[3-(2-ethylpiperidine-1-carbonyl)-2-fluorophenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?

1-[3-[3-(2-ethylpiperidine-1-carbonyl)-2-fluorophenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid has a molecular weight of 542.62 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-(2-ethylpiperidine-1-carbonyl)-2-fluorophenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 160988056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).