ethyl 1-[3-[3-(3,5-dimethylpiperidine-1-carbonyl)-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate

C32H35FN6O3 — CID 126754869

About ethyl 1-[3-[3-(3,5-dimethylpiperidine-1-carbonyl)-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate

ethyl 1-[3-[3-(3,5-dimethylpiperidine-1-carbonyl)-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate (PubChem CID 126754869) has the molecular formula C32H35FN6O3 and a molecular weight of 570.67 g/mol. Its IUPAC name is ethyl 1-[3-[3-(3,5-dimethylpiperidine-1-carbonyl)-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[3-(3,5-dimethylpiperidine-1-carbonyl)-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
• PubChem CID: 126754869
• Molecular Formula: C32H35FN6O3
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.28
• IUPAC Name: ethyl 1-[3-[3-(3,5-dimethylpiperidine-1-carbonyl)-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn(-c2cccc(-c3cccc(C(=O)N4CC(C)CC(C)C4)c3F)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1
• InChI: InChI=1S/C32H35FN6O3/c1-5-42-32(41)27-15-34-39(30(27)26-14-25(26)28-18-37(4)36-35-28)22-9-6-8-21(13-22)23-10-7-11-24(29(23)33)31(40)38-16-19(2)12-20(3)17-38/h6-11,13,15,18-20,25-26H,5,12,14,16-17H2,1-4H3/t19?,20?,25-,26-/m1/s1
• InChIKey: XYBJZNHJYALHMO-VUQMRDPMSA-N
• XLogP: 5.37
• TPSA: 95.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[3-(3,5-dimethylpiperidine-1-carbonyl)-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?

The IUPAC name of ethyl 1-[3-[3-(3,5-dimethylpiperidine-1-carbonyl)-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate (CID 126754869) is ethyl 1-[3-[3-(3,5-dimethylpiperidine-1-carbonyl)-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate.

What is the SMILES notation for ethyl 1-[3-[3-(3,5-dimethylpiperidine-1-carbonyl)-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?

The canonical SMILES for ethyl 1-[3-[3-(3,5-dimethylpiperidine-1-carbonyl)-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(-c3cccc(C(=O)N4CC(C)CC(C)C4)c3F)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1.

What is the InChIKey of ethyl 1-[3-[3-(3,5-dimethylpiperidine-1-carbonyl)-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?

The InChIKey is XYBJZNHJYALHMO-VUQMRDPMSA-N. The full InChI is InChI=1S/C32H35FN6O3/c1-5-42-32(41)27-15-34-39(30(27)26-14-25(26)28-18-37(4)36-35-28)22-9-6-8-21(13-22)23-10-7-11-24(29(23)33)31(40)38-16-19(2)12-20(3)17-38/h6-11,13,15,18-20,25-26H,5,12,14,16-17H2,1-4H3/t19?,20?,25-,26-/m1/s1.

What are the key properties of ethyl 1-[3-[3-(3,5-dimethylpiperidine-1-carbonyl)-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?

ethyl 1-[3-[3-(3,5-dimethylpiperidine-1-carbonyl)-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate has a molecular weight of 570.67 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[3-(3,5-dimethylpiperidine-1-carbonyl)-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate is sourced from PubChem (CID 126754869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).