(3R)-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-3-(methylamino)pyrrolidine-1-carboxamide

C31H34F3N7O2 — CID 156502455

About (3R)-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-3-(methylamino)pyrrolidine-1-carboxamide

(3R)-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-3-(methylamino)pyrrolidine-1-carboxamide (PubChem CID 156502455) has the molecular formula C31H34F3N7O2 and a molecular weight of 593.65 g/mol. Its IUPAC name is (3R)-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-3-(methylamino)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-3-(methylamino)pyrrolidine-1-carboxamide
• PubChem CID: 156502455
• Molecular Formula: C31H34F3N7O2
• Molecular Weight: 593.65 g/mol
• Exact Mass: 593.27
• IUPAC Name: (3R)-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-3-(methylamino)pyrrolidine-1-carboxamide
• SMILES: CCOc1ncccc1-c1ccc(C2(NC(=O)N3CC[C@@H](NC)C3)CCN(c3ccc(C(F)(F)F)cc3C#N)CC2)cn1
• InChI: InChI=1S/C31H34F3N7O2/c1-3-43-28-25(5-4-13-37-28)26-8-6-23(19-38-26)30(39-29(42)41-14-10-24(20-41)36-2)11-15-40(16-12-30)27-9-7-22(31(32,33)34)17-21(27)18-35/h4-9,13,17,19,24,36H,3,10-12,14-16,20H2,1-2H3,(H,39,42)/t24-/m1/s1
• InChIKey: CZIPBZNSBUQRDD-XMMPIXPASA-N
• XLogP: 4.93
• TPSA: 106.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.65
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-3-(methylamino)pyrrolidine-1-carboxamide?

The IUPAC name of (3R)-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-3-(methylamino)pyrrolidine-1-carboxamide (CID 156502455) is (3R)-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-3-(methylamino)pyrrolidine-1-carboxamide.

What is the SMILES notation for (3R)-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-3-(methylamino)pyrrolidine-1-carboxamide?

The canonical SMILES for (3R)-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-3-(methylamino)pyrrolidine-1-carboxamide is CCOc1ncccc1-c1ccc(C2(NC(=O)N3CC[C@@H](NC)C3)CCN(c3ccc(C(F)(F)F)cc3C#N)CC2)cn1.

What is the InChIKey of (3R)-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-3-(methylamino)pyrrolidine-1-carboxamide?

The InChIKey is CZIPBZNSBUQRDD-XMMPIXPASA-N. The full InChI is InChI=1S/C31H34F3N7O2/c1-3-43-28-25(5-4-13-37-28)26-8-6-23(19-38-26)30(39-29(42)41-14-10-24(20-41)36-2)11-15-40(16-12-30)27-9-7-22(31(32,33)34)17-21(27)18-35/h4-9,13,17,19,24,36H,3,10-12,14-16,20H2,1-2H3,(H,39,42)/t24-/m1/s1.

What are the key properties of (3R)-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-3-(methylamino)pyrrolidine-1-carboxamide?

(3R)-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-3-(methylamino)pyrrolidine-1-carboxamide has a molecular weight of 593.65 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-3-(methylamino)pyrrolidine-1-carboxamide is sourced from PubChem (CID 156502455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).