1-(4-chloro-2-cyanophenyl)-N-[1-(dimethylamino)propan-2-yl]-4-[6-(2-ethoxy-3-pyridinyl)-5-fluoro-3-pyridinyl]piperidine-4-carboxamide

C30H34ClFN6O2 — CID 170159506

About 1-(4-chloro-2-cyanophenyl)-N-[1-(dimethylamino)propan-2-yl]-4-[6-(2-ethoxy-3-pyridinyl)-5-fluoro-3-pyridinyl]piperidine-4-carboxamide

1-(4-chloro-2-cyanophenyl)-N-[1-(dimethylamino)propan-2-yl]-4-[6-(2-ethoxy-3-pyridinyl)-5-fluoro-3-pyridinyl]piperidine-4-carboxamide (PubChem CID 170159506) has the molecular formula C30H34ClFN6O2 and a molecular weight of 565.09 g/mol. Its IUPAC name is 1-(4-chloro-2-cyanophenyl)-N-[1-(dimethylamino)propan-2-yl]-4-[6-(2-ethoxy-3-pyridinyl)-5-fluoro-3-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-chloro-2-cyanophenyl)-N-[1-(dimethylamino)propan-2-yl]-4-[6-(2-ethoxy-3-pyridinyl)-5-fluoro-3-pyridinyl]piperidine-4-carboxamide
• PubChem CID: 170159506
• Molecular Formula: C30H34ClFN6O2
• Molecular Weight: 565.09 g/mol
• Exact Mass: 564.24
• IUPAC Name: 1-(4-chloro-2-cyanophenyl)-N-[1-(dimethylamino)propan-2-yl]-4-[6-(2-ethoxy-3-pyridinyl)-5-fluoro-3-pyridinyl]piperidine-4-carboxamide
• SMILES: CCOc1ncccc1-c1ncc(C2(C(=O)NC(C)CN(C)C)CCN(c3ccc(Cl)cc3C#N)CC2)cc1F
• InChI: InChI=1S/C30H34ClFN6O2/c1-5-40-28-24(7-6-12-34-28)27-25(32)16-22(18-35-27)30(29(39)36-20(2)19-37(3)4)10-13-38(14-11-30)26-9-8-23(31)15-21(26)17-33/h6-9,12,15-16,18,20H,5,10-11,13-14,19H2,1-4H3,(H,36,39)
• InChIKey: CPHBXQIVUCQCLH-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 94.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.09
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-cyanophenyl)-N-[1-(dimethylamino)propan-2-yl]-4-[6-(2-ethoxy-3-pyridinyl)-5-fluoro-3-pyridinyl]piperidine-4-carboxamide?

The IUPAC name of 1-(4-chloro-2-cyanophenyl)-N-[1-(dimethylamino)propan-2-yl]-4-[6-(2-ethoxy-3-pyridinyl)-5-fluoro-3-pyridinyl]piperidine-4-carboxamide (CID 170159506) is 1-(4-chloro-2-cyanophenyl)-N-[1-(dimethylamino)propan-2-yl]-4-[6-(2-ethoxy-3-pyridinyl)-5-fluoro-3-pyridinyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-(4-chloro-2-cyanophenyl)-N-[1-(dimethylamino)propan-2-yl]-4-[6-(2-ethoxy-3-pyridinyl)-5-fluoro-3-pyridinyl]piperidine-4-carboxamide?

The canonical SMILES for 1-(4-chloro-2-cyanophenyl)-N-[1-(dimethylamino)propan-2-yl]-4-[6-(2-ethoxy-3-pyridinyl)-5-fluoro-3-pyridinyl]piperidine-4-carboxamide is CCOc1ncccc1-c1ncc(C2(C(=O)NC(C)CN(C)C)CCN(c3ccc(Cl)cc3C#N)CC2)cc1F.

What is the InChIKey of 1-(4-chloro-2-cyanophenyl)-N-[1-(dimethylamino)propan-2-yl]-4-[6-(2-ethoxy-3-pyridinyl)-5-fluoro-3-pyridinyl]piperidine-4-carboxamide?

The InChIKey is CPHBXQIVUCQCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN6O2/c1-5-40-28-24(7-6-12-34-28)27-25(32)16-22(18-35-27)30(29(39)36-20(2)19-37(3)4)10-13-38(14-11-30)26-9-8-23(31)15-21(26)17-33/h6-9,12,15-16,18,20H,5,10-11,13-14,19H2,1-4H3,(H,36,39).

What are the key properties of 1-(4-chloro-2-cyanophenyl)-N-[1-(dimethylamino)propan-2-yl]-4-[6-(2-ethoxy-3-pyridinyl)-5-fluoro-3-pyridinyl]piperidine-4-carboxamide?

1-(4-chloro-2-cyanophenyl)-N-[1-(dimethylamino)propan-2-yl]-4-[6-(2-ethoxy-3-pyridinyl)-5-fluoro-3-pyridinyl]piperidine-4-carboxamide has a molecular weight of 565.09 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-2-cyanophenyl)-N-[1-(dimethylamino)propan-2-yl]-4-[6-(2-ethoxy-3-pyridinyl)-5-fluoro-3-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 170159506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).