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

C35H39Cl2FN6O3 — CID 171816153

About 1-[4-[[2-[2-chloro-3-[3-chloro-2-[4-[[[(2R)-2-hydroxypropyl]amino]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-[[[(2R)-2-hydroxypropyl]amino]methyl]-3-methoxyphenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone (PubChem CID 171816153) has the molecular formula C35H39Cl2FN6O3 and a molecular weight of 681.64 g/mol. Its IUPAC name is 1-[4-[[2-[2-chloro-3-[3-chloro-2-[4-[[[(2R)-2-hydroxypropyl]amino]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-[[[(2R)-2-hydroxypropyl]amino]methyl]-3-methoxyphenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone
• PubChem CID: 171816153
• Molecular Formula: C35H39Cl2FN6O3
• Molecular Weight: 681.64 g/mol
• Exact Mass: 680.24
• IUPAC Name: 1-[4-[[2-[2-chloro-3-[3-chloro-2-[4-[[[(2R)-2-hydroxypropyl]amino]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)ccc1CNC[C@@H](C)O
• InChI: InChI=1S/C35H39Cl2FN6O3/c1-21(45)18-39-19-24-8-7-23(17-30(24)47-3)34-32(37)28(10-14-40-34)27-5-4-6-29(31(27)36)43-35-33(38)25(9-13-41-35)20-42-26-11-15-44(16-12-26)22(2)46/h4-10,13-14,17,21,26,39,42,45H,11-12,15-16,18-20H2,1-3H3,(H,41,43)/t21-/m1/s1
• InChIKey: PJBASTRZHGMTRK-OAQYLSRUSA-N
• XLogP: 6.58
• TPSA: 111.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.64
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[2-chloro-3-[3-chloro-2-[4-[[[(2R)-2-hydroxypropyl]amino]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-[[[(2R)-2-hydroxypropyl]amino]methyl]-3-methoxyphenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone (CID 171816153) is 1-[4-[[2-[2-chloro-3-[3-chloro-2-[4-[[[(2R)-2-hydroxypropyl]amino]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-[[[(2R)-2-hydroxypropyl]amino]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-[[[(2R)-2-hydroxypropyl]amino]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)ccc1CNC[C@@H](C)O.

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

The InChIKey is PJBASTRZHGMTRK-OAQYLSRUSA-N. The full InChI is InChI=1S/C35H39Cl2FN6O3/c1-21(45)18-39-19-24-8-7-23(17-30(24)47-3)34-32(37)28(10-14-40-34)27-5-4-6-29(31(27)36)43-35-33(38)25(9-13-41-35)20-42-26-11-15-44(16-12-26)22(2)46/h4-10,13-14,17,21,26,39,42,45H,11-12,15-16,18-20H2,1-3H3,(H,41,43)/t21-/m1/s1.

What are the key properties of 1-[4-[[2-[2-chloro-3-[3-chloro-2-[4-[[[(2R)-2-hydroxypropyl]amino]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-[[[(2R)-2-hydroxypropyl]amino]methyl]-3-methoxyphenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone has a molecular weight of 681.64 g/mol, XLogP of 6.58, 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-[[[(2R)-2-hydroxypropyl]amino]methyl]-3-methoxyphenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone is sourced from PubChem (CID 171816153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).