6-ethoxy-3-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6-pyridin-3-yl-N-[(3R)-pyrrolidin-3-yl]-1H-pyridine-2-carboxamide

C31H36F4N6O3 — CID 175104087

About 6-ethoxy-3-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6-pyridin-3-yl-N-[(3R)-pyrrolidin-3-yl]-1H-pyridine-2-carboxamide

6-ethoxy-3-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6-pyridin-3-yl-N-[(3R)-pyrrolidin-3-yl]-1H-pyridine-2-carboxamide (PubChem CID 175104087) has the molecular formula C31H36F4N6O3 and a molecular weight of 616.66 g/mol. Its IUPAC name is 6-ethoxy-3-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6-pyridin-3-yl-N-[(3R)-pyrrolidin-3-yl]-1H-pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-ethoxy-3-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6-pyridin-3-yl-N-[(3R)-pyrrolidin-3-yl]-1H-pyridine-2-carboxamide
• PubChem CID: 175104087
• Molecular Formula: C31H36F4N6O3
• Molecular Weight: 616.66 g/mol
• Exact Mass: 616.28
• IUPAC Name: 6-ethoxy-3-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6-pyridin-3-yl-N-[(3R)-pyrrolidin-3-yl]-1H-pyridine-2-carboxamide
• SMILES: CCOC1(c2cccnc2)C=CC(N2CCN(C(=O)c3ccc(F)cc3C(F)(F)F)C[C@H]2CC)=C(C(=O)N[C@@H]2CCNC2)N1
• InChI: InChI=1S/C31H36F4N6O3/c1-3-23-19-40(29(43)24-8-7-21(32)16-25(24)31(33,34)35)14-15-41(23)26-9-11-30(44-4-2,20-6-5-12-36-17-20)39-27(26)28(42)38-22-10-13-37-18-22/h5-9,11-12,16-17,22-23,37,39H,3-4,10,13-15,18-19H2,1-2H3,(H,38,42)/t22-,23-,30?/m1/s1
• InChIKey: QWGMFCHWWJGXNW-HJVWBQANSA-N
• XLogP: 3.51
• TPSA: 98.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.66
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6-pyridin-3-yl-N-[(3R)-pyrrolidin-3-yl]-1H-pyridine-2-carboxamide?

The IUPAC name of 6-ethoxy-3-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6-pyridin-3-yl-N-[(3R)-pyrrolidin-3-yl]-1H-pyridine-2-carboxamide (CID 175104087) is 6-ethoxy-3-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6-pyridin-3-yl-N-[(3R)-pyrrolidin-3-yl]-1H-pyridine-2-carboxamide.

What is the SMILES notation for 6-ethoxy-3-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6-pyridin-3-yl-N-[(3R)-pyrrolidin-3-yl]-1H-pyridine-2-carboxamide?

The canonical SMILES for 6-ethoxy-3-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6-pyridin-3-yl-N-[(3R)-pyrrolidin-3-yl]-1H-pyridine-2-carboxamide is CCOC1(c2cccnc2)C=CC(N2CCN(C(=O)c3ccc(F)cc3C(F)(F)F)C[C@H]2CC)=C(C(=O)N[C@@H]2CCNC2)N1.

What is the InChIKey of 6-ethoxy-3-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6-pyridin-3-yl-N-[(3R)-pyrrolidin-3-yl]-1H-pyridine-2-carboxamide?

The InChIKey is QWGMFCHWWJGXNW-HJVWBQANSA-N. The full InChI is InChI=1S/C31H36F4N6O3/c1-3-23-19-40(29(43)24-8-7-21(32)16-25(24)31(33,34)35)14-15-41(23)26-9-11-30(44-4-2,20-6-5-12-36-17-20)39-27(26)28(42)38-22-10-13-37-18-22/h5-9,11-12,16-17,22-23,37,39H,3-4,10,13-15,18-19H2,1-2H3,(H,38,42)/t22-,23-,30?/m1/s1.

What are the key properties of 6-ethoxy-3-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6-pyridin-3-yl-N-[(3R)-pyrrolidin-3-yl]-1H-pyridine-2-carboxamide?

6-ethoxy-3-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6-pyridin-3-yl-N-[(3R)-pyrrolidin-3-yl]-1H-pyridine-2-carboxamide has a molecular weight of 616.66 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethoxy-3-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6-pyridin-3-yl-N-[(3R)-pyrrolidin-3-yl]-1H-pyridine-2-carboxamide is sourced from PubChem (CID 175104087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).