methyl (3R)-1-[[2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]pyrrolidine-3-carboxylate

C36H37Cl2FN6O4 — CID 166066374

About methyl (3R)-1-[[2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]pyrrolidine-3-carboxylate

methyl (3R)-1-[[2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]pyrrolidine-3-carboxylate (PubChem CID 166066374) has the molecular formula C36H37Cl2FN6O4 and a molecular weight of 707.63 g/mol. Its IUPAC name is methyl (3R)-1-[[2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3R)-1-[[2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]pyrrolidine-3-carboxylate
• PubChem CID: 166066374
• Molecular Formula: C36H37Cl2FN6O4
• Molecular Weight: 707.63 g/mol
• Exact Mass: 706.22
• IUPAC Name: methyl (3R)-1-[[2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]pyrrolidine-3-carboxylate
• SMILES: COC(=O)[C@@H]1CCN(Cc2ccnc(Nc3cccc(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)c3Cl)c2F)C1
• InChI: InChI=1S/C36H37Cl2FN6O4/c1-48-35-21(17-40-18-24-10-12-30(46)42-24)9-11-28(44-35)27-7-3-5-25(31(27)37)26-6-4-8-29(32(26)38)43-34-33(39)22(13-15-41-34)19-45-16-14-23(20-45)36(47)49-2/h3-9,11,13,15,23-24,40H,10,12,14,16-20H2,1-2H3,(H,41,43)(H,42,46)/t23-,24+/m1/s1
• InChIKey: DQQDMITVKCMHEA-RPWUZVMVSA-N
• XLogP: 6.37
• TPSA: 117.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.63
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-1-[[2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]pyrrolidine-3-carboxylate?

The IUPAC name of methyl (3R)-1-[[2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]pyrrolidine-3-carboxylate (CID 166066374) is methyl (3R)-1-[[2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]pyrrolidine-3-carboxylate.

What is the SMILES notation for methyl (3R)-1-[[2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]pyrrolidine-3-carboxylate?

The canonical SMILES for methyl (3R)-1-[[2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CCN(Cc2ccnc(Nc3cccc(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)c3Cl)c2F)C1.

What is the InChIKey of methyl (3R)-1-[[2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]pyrrolidine-3-carboxylate?

The InChIKey is DQQDMITVKCMHEA-RPWUZVMVSA-N. The full InChI is InChI=1S/C36H37Cl2FN6O4/c1-48-35-21(17-40-18-24-10-12-30(46)42-24)9-11-28(44-35)27-7-3-5-25(31(27)37)26-6-4-8-29(32(26)38)43-34-33(39)22(13-15-41-34)19-45-16-14-23(20-45)36(47)49-2/h3-9,11,13,15,23-24,40H,10,12,14,16-20H2,1-2H3,(H,41,43)(H,42,46)/t23-,24+/m1/s1.

What are the key properties of methyl (3R)-1-[[2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]pyrrolidine-3-carboxylate?

methyl (3R)-1-[[2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]pyrrolidine-3-carboxylate has a molecular weight of 707.63 g/mol, XLogP of 6.37, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-1-[[2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 166066374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).