1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[2-(2-ethoxy-3-pyridinyl)pyrimidin-5-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

C34H34F9N7O6 — CID 156502463

About 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[2-(2-ethoxy-3-pyridinyl)pyrimidin-5-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[2-(2-ethoxy-3-pyridinyl)pyrimidin-5-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 156502463) has the molecular formula C34H34F9N7O6 and a molecular weight of 807.67 g/mol. Its IUPAC name is 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[2-(2-ethoxy-3-pyridinyl)pyrimidin-5-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[2-(2-ethoxy-3-pyridinyl)pyrimidin-5-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 156502463
• Molecular Formula: C34H34F9N7O6
• Molecular Weight: 807.67 g/mol
• Exact Mass: 807.24
• IUPAC Name: 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[2-(2-ethoxy-3-pyridinyl)pyrimidin-5-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCOc1ncccc1-c1ncc(C2(C(=O)N[C@H]3CCN(C)C3)CCN(c3ccc(C(F)(F)F)cc3C#N)CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H32F3N7O2.2C2HF3O2/c1-3-42-27-24(5-4-11-35-27)26-36-17-22(18-37-26)29(28(41)38-23-8-12-39(2)19-23)9-13-40(14-10-29)25-7-6-21(30(31,32)33)15-20(25)16-34;2*3-2(4,5)1(6)7/h4-7,11,15,17-18,23H,3,8-10,12-14,19H2,1-2H3,(H,38,41);2*(H,6,7)/t23-;;/m0../s1
• InChIKey: VHTWNWCGDIQXKM-IFUPQEAVSA-N
• XLogP: 5.45
• TPSA: 181.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.67
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[2-(2-ethoxy-3-pyridinyl)pyrimidin-5-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[2-(2-ethoxy-3-pyridinyl)pyrimidin-5-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 156502463) is 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[2-(2-ethoxy-3-pyridinyl)pyrimidin-5-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[2-(2-ethoxy-3-pyridinyl)pyrimidin-5-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[2-(2-ethoxy-3-pyridinyl)pyrimidin-5-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is CCOc1ncccc1-c1ncc(C2(C(=O)N[C@H]3CCN(C)C3)CCN(c3ccc(C(F)(F)F)cc3C#N)CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[2-(2-ethoxy-3-pyridinyl)pyrimidin-5-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VHTWNWCGDIQXKM-IFUPQEAVSA-N. The full InChI is InChI=1S/C30H32F3N7O2.2C2HF3O2/c1-3-42-27-24(5-4-11-35-27)26-36-17-22(18-37-26)29(28(41)38-23-8-12-39(2)19-23)9-13-40(14-10-29)25-7-6-21(30(31,32)33)15-20(25)16-34;2*3-2(4,5)1(6)7/h4-7,11,15,17-18,23H,3,8-10,12-14,19H2,1-2H3,(H,38,41);2*(H,6,7)/t23-;;/m0../s1.

What are the key properties of 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[2-(2-ethoxy-3-pyridinyl)pyrimidin-5-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[2-(2-ethoxy-3-pyridinyl)pyrimidin-5-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 807.67 g/mol, XLogP of 5.45, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[2-(2-ethoxy-3-pyridinyl)pyrimidin-5-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 156502463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).