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

C31H36F3N7O2 — CID 175375166

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

(3R)-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]-3-(methylamino)pyrrolidine-1-carboxamide (PubChem CID 175375166) has the molecular formula C31H36F3N7O2 and a molecular weight of 595.67 g/mol. Its IUPAC name is (3R)-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]-3-(methylamino)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]-3-(methylamino)pyrrolidine-1-carboxamide
• PubChem CID: 175375166
• Molecular Formula: C31H36F3N7O2
• Molecular Weight: 595.67 g/mol
• Exact Mass: 595.29
• IUPAC Name: (3R)-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]-3-(methylamino)pyrrolidine-1-carboxamide
• SMILES: CCOC1(c2cccnc2)C=CC(C2(NC(=O)N3CC[C@@H](NC)C3)CCN(c3ccc(C(F)(F)F)cc3C#N)CC2)=CN1
• InChI: InChI=1S/C31H36F3N7O2/c1-3-43-30(25-5-4-13-37-19-25)10-8-24(20-38-30)29(39-28(42)41-14-9-26(21-41)36-2)11-15-40(16-12-29)27-7-6-23(31(32,33)34)17-22(27)18-35/h4-8,10,13,17,19-20,26,36,38H,3,9,11-12,14-16,21H2,1-2H3,(H,39,42)/t26-,30?/m1/s1
• InChIKey: MIEURZKALFCLEV-FIQOPJFZSA-N
• XLogP: 4.25
• TPSA: 105.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.67
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3R)-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]-3-(methylamino)pyrrolidine-1-carboxamide (CID 175375166) is (3R)-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]-3-(methylamino)pyrrolidine-1-carboxamide.

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

The canonical SMILES for (3R)-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]-3-(methylamino)pyrrolidine-1-carboxamide is CCOC1(c2cccnc2)C=CC(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-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]-3-(methylamino)pyrrolidine-1-carboxamide?

The InChIKey is MIEURZKALFCLEV-FIQOPJFZSA-N. The full InChI is InChI=1S/C31H36F3N7O2/c1-3-43-30(25-5-4-13-37-19-25)10-8-24(20-38-30)29(39-28(42)41-14-9-26(21-41)36-2)11-15-40(16-12-29)27-7-6-23(31(32,33)34)17-22(27)18-35/h4-8,10,13,17,19-20,26,36,38H,3,9,11-12,14-16,21H2,1-2H3,(H,39,42)/t26-,30?/m1/s1.

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

(3R)-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]-3-(methylamino)pyrrolidine-1-carboxamide has a molecular weight of 595.67 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 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-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]-3-(methylamino)pyrrolidine-1-carboxamide is sourced from PubChem (CID 175375166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).