1-[4-[[2-[2-chloro-3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone

C34H37Cl2FN6O3 — CID 171816004

About 1-[4-[[2-[2-chloro-3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone

1-[4-[[2-[2-chloro-3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone (PubChem CID 171816004) has the molecular formula C34H37Cl2FN6O3 and a molecular weight of 667.61 g/mol. Its IUPAC name is 1-[4-[[2-[2-chloro-3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[2-[2-chloro-3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone
• PubChem CID: 171816004
• Molecular Formula: C34H37Cl2FN6O3
• Molecular Weight: 667.61 g/mol
• Exact Mass: 666.23
• IUPAC Name: 1-[4-[[2-[2-chloro-3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone
• SMILES: COc1cc(-c2nccc(-c3cccc(Nc4nccc(CNC5CCN(C(C)=O)CC5)c4F)c3Cl)c2Cl)ccc1CNCCO
• InChI: InChI=1S/C34H37Cl2FN6O3/c1-21(45)43-15-10-25(11-16-43)41-20-24-8-12-40-34(32(24)37)42-28-5-3-4-26(30(28)35)27-9-13-39-33(31(27)36)22-6-7-23(19-38-14-17-44)29(18-22)46-2/h3-9,12-13,18,25,38,41,44H,10-11,14-17,19-20H2,1-2H3,(H,40,42)
• InChIKey: YXAUBUNZNCRKDT-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 111.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.61
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[2-chloro-3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[[2-[2-chloro-3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone (CID 171816004) is 1-[4-[[2-[2-chloro-3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[[2-[2-chloro-3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[[2-[2-chloro-3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone is COc1cc(-c2nccc(-c3cccc(Nc4nccc(CNC5CCN(C(C)=O)CC5)c4F)c3Cl)c2Cl)ccc1CNCCO.

What is the InChIKey of 1-[4-[[2-[2-chloro-3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone?

The InChIKey is YXAUBUNZNCRKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37Cl2FN6O3/c1-21(45)43-15-10-25(11-16-43)41-20-24-8-12-40-34(32(24)37)42-28-5-3-4-26(30(28)35)27-9-13-39-33(31(27)36)22-6-7-23(19-38-14-17-44)29(18-22)46-2/h3-9,12-13,18,25,38,41,44H,10-11,14-17,19-20H2,1-2H3,(H,40,42).

What are the key properties of 1-[4-[[2-[2-chloro-3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone?

1-[4-[[2-[2-chloro-3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone has a molecular weight of 667.61 g/mol, XLogP of 6.19, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-[2-chloro-3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone is sourced from PubChem (CID 171816004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).