1-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea;bis(2,2,2-trifluoroacetic acid)

C35H36F9N7O6 — CID 156502929

About 1-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea;bis(2,2,2-trifluoroacetic acid)

1-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea;bis(2,2,2-trifluoroacetic acid) (PubChem CID 156502929) has the molecular formula C35H36F9N7O6 and a molecular weight of 821.70 g/mol. Its IUPAC name is 1-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 156502929
• Molecular Formula: C35H36F9N7O6
• Molecular Weight: 821.70 g/mol
• Exact Mass: 821.26
• IUPAC Name: 1-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCOc1ncccc1-c1ccc(C2(NC(=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/C31H34F3N7O2.2C2HF3O2/c1-3-43-28-25(5-4-13-36-28)26-8-6-23(19-37-26)30(39-29(42)38-24-10-14-40(2)20-24)11-15-41(16-12-30)27-9-7-22(31(32,33)34)17-21(27)18-35;2*3-2(4,5)1(6)7/h4-9,13,17,19,24H,3,10-12,14-16,20H2,1-2H3,(H2,38,39,42);2*(H,6,7)/t24-;;/m1../s1
• InChIKey: ULIDWZIPVXTPLR-PPLJNSMQSA-N
• XLogP: 6.20
• TPSA: 181.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.70
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea;bis(2,2,2-trifluoroacetic acid) (CID 156502929) is 1-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea;bis(2,2,2-trifluoroacetic acid) is CCOc1ncccc1-c1ccc(C2(NC(=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-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ULIDWZIPVXTPLR-PPLJNSMQSA-N. The full InChI is InChI=1S/C31H34F3N7O2.2C2HF3O2/c1-3-43-28-25(5-4-13-36-28)26-8-6-23(19-37-26)30(39-29(42)38-24-10-14-40(2)20-24)11-15-41(16-12-30)27-9-7-22(31(32,33)34)17-21(27)18-35;2*3-2(4,5)1(6)7/h4-9,13,17,19,24H,3,10-12,14-16,20H2,1-2H3,(H2,38,39,42);2*(H,6,7)/t24-;;/m1../s1.

What are the key properties of 1-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea;bis(2,2,2-trifluoroacetic acid)?

1-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 821.70 g/mol, XLogP of 6.20, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 156502929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).