ethyl 3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carbonyl]amino]pyrrolidine-1-carboxylate

C31H33F3N6O3 — CID 156523396

About ethyl 3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carbonyl]amino]pyrrolidine-1-carboxylate

ethyl 3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 156523396) has the molecular formula C31H33F3N6O3 and a molecular weight of 594.64 g/mol. Its IUPAC name is ethyl 3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carbonyl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 156523396
• Molecular Formula: C31H33F3N6O3
• Molecular Weight: 594.64 g/mol
• Exact Mass: 594.26
• IUPAC Name: ethyl 3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carbonyl]amino]pyrrolidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC(NC(=O)C2(c3ccc(-c4cccn4C)nc3)CCN(c3ccc(C(F)(F)F)cc3C#N)CC2)C1
• InChI: InChI=1S/C31H33F3N6O3/c1-3-43-29(42)40-14-10-24(20-40)37-28(41)30(23-6-8-25(36-19-23)27-5-4-13-38(27)2)11-15-39(16-12-30)26-9-7-22(31(32,33)34)17-21(26)18-35/h4-9,13,17,19,24H,3,10-12,14-16,20H2,1-2H3,(H,37,41)
• InChIKey: TVJCTDYSOSQFEL-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 103.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.64
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carbonyl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of ethyl 3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carbonyl]amino]pyrrolidine-1-carboxylate (CID 156523396) is ethyl 3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carbonyl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for ethyl 3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carbonyl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for ethyl 3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carbonyl]amino]pyrrolidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)C2(c3ccc(-c4cccn4C)nc3)CCN(c3ccc(C(F)(F)F)cc3C#N)CC2)C1.

What is the InChIKey of ethyl 3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carbonyl]amino]pyrrolidine-1-carboxylate?

The InChIKey is TVJCTDYSOSQFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O3/c1-3-43-29(42)40-14-10-24(20-40)37-28(41)30(23-6-8-25(36-19-23)27-5-4-13-38(27)2)11-15-39(16-12-30)26-9-7-22(31(32,33)34)17-21(26)18-35/h4-9,13,17,19,24H,3,10-12,14-16,20H2,1-2H3,(H,37,41).

What are the key properties of ethyl 3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carbonyl]amino]pyrrolidine-1-carboxylate?

ethyl 3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carbonyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 594.64 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 156523396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).