2-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one

C35H35Cl2FN8O3 — CID 171815205

About 2-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one

2-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 171815205) has the molecular formula C35H35Cl2FN8O3 and a molecular weight of 705.62 g/mol. Its IUPAC name is 2-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

• Compound Name: 2-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one
• PubChem CID: 171815205
• Molecular Formula: C35H35Cl2FN8O3
• Molecular Weight: 705.62 g/mol
• Exact Mass: 704.22
• IUPAC Name: 2-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one
• SMILES: COc1nc(-c2ccnc(-c3cccc(Nc4nccc(CN5CC6(CCC(=O)N6)C5)c4F)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C35H35Cl2FN8O3/c1-49-34-20(15-39-16-22-6-8-27(47)42-22)5-7-25(44-34)23-11-14-40-32(30(23)37)24-3-2-4-26(29(24)36)43-33-31(38)21(10-13-41-33)17-46-18-35(19-46)12-9-28(48)45-35/h2-5,7,10-11,13-14,22,39H,6,8-9,12,15-19H2,1H3,(H,41,43)(H,42,47)(H,45,48)/t22-/m0/s1
• InChIKey: QXMKVYCXHUKGAW-QFIPXVFZSA-N
• XLogP: 5.24
• TPSA: 133.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.62
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one?

The IUPAC name of 2-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one (CID 171815205) is 2-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one.

What is the SMILES notation for 2-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one?

The canonical SMILES for 2-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one is COc1nc(-c2ccnc(-c3cccc(Nc4nccc(CN5CC6(CCC(=O)N6)C5)c4F)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of 2-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one?

The InChIKey is QXMKVYCXHUKGAW-QFIPXVFZSA-N. The full InChI is InChI=1S/C35H35Cl2FN8O3/c1-49-34-20(15-39-16-22-6-8-27(47)42-22)5-7-25(44-34)23-11-14-40-32(30(23)37)24-3-2-4-26(29(24)36)43-33-31(38)21(10-13-41-33)17-46-18-35(19-46)12-9-28(48)45-35/h2-5,7,10-11,13-14,22,39H,6,8-9,12,15-19H2,1H3,(H,41,43)(H,42,47)(H,45,48)/t22-/m0/s1.

What are the key properties of 2-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one?

2-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 705.62 g/mol, XLogP of 5.24, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 171815205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).