1-[3-cyano-5-(trifluoromethyl)-2-pyridinyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide

C30H32F3N7O2 — CID 156502399

About 1-[3-cyano-5-(trifluoromethyl)-2-pyridinyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide

1-[3-cyano-5-(trifluoromethyl)-2-pyridinyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide (PubChem CID 156502399) has the molecular formula C30H32F3N7O2 and a molecular weight of 579.63 g/mol. Its IUPAC name is 1-[3-cyano-5-(trifluoromethyl)-2-pyridinyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-cyano-5-(trifluoromethyl)-2-pyridinyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide
• PubChem CID: 156502399
• Molecular Formula: C30H32F3N7O2
• Molecular Weight: 579.63 g/mol
• Exact Mass: 579.26
• IUPAC Name: 1-[3-cyano-5-(trifluoromethyl)-2-pyridinyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide
• SMILES: CCOc1ncccc1-c1ccc(C2(C(=O)N[C@H]3CCN(C)C3)CCN(c3ncc(C(F)(F)F)cc3C#N)CC2)cn1
• InChI: InChI=1S/C30H32F3N7O2/c1-3-42-27-24(5-4-11-35-27)25-7-6-21(17-36-25)29(28(41)38-23-8-12-39(2)19-23)9-13-40(14-10-29)26-20(16-34)15-22(18-37-26)30(31,32)33/h4-7,11,15,17-18,23H,3,8-10,12-14,19H2,1-2H3,(H,38,41)/t23-/m0/s1
• InChIKey: WMFYPYBFMAMEFF-QHCPKHFHSA-N
• XLogP: 4.19
• TPSA: 107.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.63
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-5-(trifluoromethyl)-2-pyridinyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide?

The IUPAC name of 1-[3-cyano-5-(trifluoromethyl)-2-pyridinyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide (CID 156502399) is 1-[3-cyano-5-(trifluoromethyl)-2-pyridinyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[3-cyano-5-(trifluoromethyl)-2-pyridinyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide?

The canonical SMILES for 1-[3-cyano-5-(trifluoromethyl)-2-pyridinyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide is CCOc1ncccc1-c1ccc(C2(C(=O)N[C@H]3CCN(C)C3)CCN(c3ncc(C(F)(F)F)cc3C#N)CC2)cn1.

What is the InChIKey of 1-[3-cyano-5-(trifluoromethyl)-2-pyridinyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide?

The InChIKey is WMFYPYBFMAMEFF-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H32F3N7O2/c1-3-42-27-24(5-4-11-35-27)25-7-6-21(17-36-25)29(28(41)38-23-8-12-39(2)19-23)9-13-40(14-10-29)26-20(16-34)15-22(18-37-26)30(31,32)33/h4-7,11,15,17-18,23H,3,8-10,12-14,19H2,1-2H3,(H,38,41)/t23-/m0/s1.

What are the key properties of 1-[3-cyano-5-(trifluoromethyl)-2-pyridinyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide?

1-[3-cyano-5-(trifluoromethyl)-2-pyridinyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide has a molecular weight of 579.63 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-cyano-5-(trifluoromethyl)-2-pyridinyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 156502399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).