6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[(3S,4R)-4-fluoropyrrolidin-3-yl]pyridine-2-carboxamide

C31H35F4N7O4 — CID 146361219

About 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[(3S,4R)-4-fluoropyrrolidin-3-yl]pyridine-2-carboxamide

6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[(3S,4R)-4-fluoropyrrolidin-3-yl]pyridine-2-carboxamide (PubChem CID 146361219) has the molecular formula C31H35F4N7O4 and a molecular weight of 645.66 g/mol. Its IUPAC name is 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[(3S,4R)-4-fluoropyrrolidin-3-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[(3S,4R)-4-fluoropyrrolidin-3-yl]pyridine-2-carboxamide
• PubChem CID: 146361219
• Molecular Formula: C31H35F4N7O4
• Molecular Weight: 645.66 g/mol
• Exact Mass: 645.27
• IUPAC Name: 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[(3S,4R)-4-fluoropyrrolidin-3-yl]pyridine-2-carboxamide
• SMILES: CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(OC)nc3C(F)(F)F)C[C@H]2CC)c(C(=O)N[C@H]2CNC[C@H]2F)n1
• InChI: InChI=1S/C31H35F4N7O4/c1-4-18-17-41(30(44)20-8-11-25(45-3)40-27(20)31(33,34)35)13-14-42(18)24-10-9-22(19-7-6-12-37-29(19)46-5-2)38-26(24)28(43)39-23-16-36-15-21(23)32/h6-12,18,21,23,36H,4-5,13-17H2,1-3H3,(H,39,43)/t18-,21-,23+/m1/s1
• InChIKey: AYYRYWKSHXRLDI-AAIMPIBUSA-N
• XLogP: 3.75
• TPSA: 121.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.66
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[(3S,4R)-4-fluoropyrrolidin-3-yl]pyridine-2-carboxamide?

The IUPAC name of 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[(3S,4R)-4-fluoropyrrolidin-3-yl]pyridine-2-carboxamide (CID 146361219) is 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[(3S,4R)-4-fluoropyrrolidin-3-yl]pyridine-2-carboxamide.

What is the SMILES notation for 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[(3S,4R)-4-fluoropyrrolidin-3-yl]pyridine-2-carboxamide?

The canonical SMILES for 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[(3S,4R)-4-fluoropyrrolidin-3-yl]pyridine-2-carboxamide is CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(OC)nc3C(F)(F)F)C[C@H]2CC)c(C(=O)N[C@H]2CNC[C@H]2F)n1.

What is the InChIKey of 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[(3S,4R)-4-fluoropyrrolidin-3-yl]pyridine-2-carboxamide?

The InChIKey is AYYRYWKSHXRLDI-AAIMPIBUSA-N. The full InChI is InChI=1S/C31H35F4N7O4/c1-4-18-17-41(30(44)20-8-11-25(45-3)40-27(20)31(33,34)35)13-14-42(18)24-10-9-22(19-7-6-12-37-29(19)46-5-2)38-26(24)28(43)39-23-16-36-15-21(23)32/h6-12,18,21,23,36H,4-5,13-17H2,1-3H3,(H,39,43)/t18-,21-,23+/m1/s1.

What are the key properties of 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[(3S,4R)-4-fluoropyrrolidin-3-yl]pyridine-2-carboxamide?

6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[(3S,4R)-4-fluoropyrrolidin-3-yl]pyridine-2-carboxamide has a molecular weight of 645.66 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[(3S,4R)-4-fluoropyrrolidin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 146361219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).