1-[4-[[6-[2-chloro-3-[3-chloro-2-[4-[(2,2-difluoroethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone

C₃₅H₃₇Cl₂F₂N₅O₃ — CID 170696667

About 1-[4-[[6-[2-chloro-3-[3-chloro-2-[4-[(2,2-difluoroethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone

1-[4-[[6-[2-chloro-3-[3-chloro-2-[4-[(2,2-difluoroethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone (PubChem CID 170696667) has the molecular formula C₃₅H₃₇Cl₂F₂N₅O₃ and a molecular weight of 684.62 g/mol. Its IUPAC name is 1-[4-[[6-[2-chloro-3-[3-chloro-2-[4-[(2,2-difluoroethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[6-[2-chloro-3-[3-chloro-2-[4-[(2,2-difluoroethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone
• PubChem CID: 170696667
• Molecular Formula: C₃₅H₃₇Cl₂F₂N₅O₃
• Molecular Weight: 684.62 g/mol
• Exact Mass: 683.22
• IUPAC Name: 1-[4-[[6-[2-chloro-3-[3-chloro-2-[4-[(2,2-difluoroethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone
• SMILES: COc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCN(C(C)=O)CC5)c(OC)n4)c3Cl)c2Cl)ccc1CNCC(F)F
• InChI: InChI=1S/C35H37Cl2F2N5O3/c1-21(45)44-15-12-25(13-16-44)42-19-24-9-10-29(43-35(24)47-3)28-6-4-5-26(32(28)36)27-11-14-41-34(33(27)37)22-7-8-23(30(17-22)46-2)18-40-20-31(38)39/h4-11,14,17,25,31,40,42H,12-13,15-16,18-20H2,1-3H3
• InChIKey: HUSCJPKORLUGCB-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.62
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-[2-chloro-3-[3-chloro-2-[4-[(2,2-difluoroethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[[6-[2-chloro-3-[3-chloro-2-[4-[(2,2-difluoroethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone (CID 170696667) is 1-[4-[[6-[2-chloro-3-[3-chloro-2-[4-[(2,2-difluoroethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[[6-[2-chloro-3-[3-chloro-2-[4-[(2,2-difluoroethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[[6-[2-chloro-3-[3-chloro-2-[4-[(2,2-difluoroethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone is COc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCN(C(C)=O)CC5)c(OC)n4)c3Cl)c2Cl)ccc1CNCC(F)F.

What is the InChIKey of 1-[4-[[6-[2-chloro-3-[3-chloro-2-[4-[(2,2-difluoroethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone?

The InChIKey is HUSCJPKORLUGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37Cl2F2N5O3/c1-21(45)44-15-12-25(13-16-44)42-19-24-9-10-29(43-35(24)47-3)28-6-4-5-26(32(28)36)27-11-14-41-34(33(27)37)22-7-8-23(30(17-22)46-2)18-40-20-31(38)39/h4-11,14,17,25,31,40,42H,12-13,15-16,18-20H2,1-3H3.

What are the key properties of 1-[4-[[6-[2-chloro-3-[3-chloro-2-[4-[(2,2-difluoroethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone?

1-[4-[[6-[2-chloro-3-[3-chloro-2-[4-[(2,2-difluoroethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone has a molecular weight of 684.62 g/mol, XLogP of 7.26, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[6-[2-chloro-3-[3-chloro-2-[4-[(2,2-difluoroethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone is sourced from PubChem (CID 170696667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170696667 — identifiers, structure, computed properties (public domain)

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