2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methylamino]propanoic acid

C35H35Cl2N7O5 — CID 166693203

About 2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methylamino]propanoic acid

2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methylamino]propanoic acid (PubChem CID 166693203) has the molecular formula C35H35Cl2N7O5 and a molecular weight of 704.62 g/mol. Its IUPAC name is 2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methylamino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methylamino]propanoic acid
• PubChem CID: 166693203
• Molecular Formula: C35H35Cl2N7O5
• Molecular Weight: 704.62 g/mol
• Exact Mass: 703.21
• IUPAC Name: 2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methylamino]propanoic acid
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cc5c(=O)n(C)c(CNC(C)C(=O)O)nn5c4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C35H35Cl2N7O5/c1-19(35(47)48)39-17-29-42-44-18-21(14-28(44)34(46)43(29)2)23-6-4-7-24(31(23)36)25-8-5-9-26(32(25)37)27-12-10-20(33(41-27)49-3)15-38-16-22-11-13-30(45)40-22/h4-10,12,14,18-19,22,38-39H,11,13,15-17H2,1-3H3,(H,40,45)(H,47,48)/t19?,22-/m0/s1
• InChIKey: BBUBBCHRFMKLAG-BPARTEKVSA-N
• XLogP: 4.68
• TPSA: 151.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	704.62
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methylamino]propanoic acid?

The IUPAC name of 2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methylamino]propanoic acid (CID 166693203) is 2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methylamino]propanoic acid.

What is the SMILES notation for 2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methylamino]propanoic acid?

The canonical SMILES for 2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methylamino]propanoic acid is COc1nc(-c2cccc(-c3cccc(-c4cc5c(=O)n(C)c(CNC(C)C(=O)O)nn5c4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of 2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methylamino]propanoic acid?

The InChIKey is BBUBBCHRFMKLAG-BPARTEKVSA-N. The full InChI is InChI=1S/C35H35Cl2N7O5/c1-19(35(47)48)39-17-29-42-44-18-21(14-28(44)34(46)43(29)2)23-6-4-7-24(31(23)36)25-8-5-9-26(32(25)37)27-12-10-20(33(41-27)49-3)15-38-16-22-11-13-30(45)40-22/h4-10,12,14,18-19,22,38-39H,11,13,15-17H2,1-3H3,(H,40,45)(H,47,48)/t19?,22-/m0/s1.

What are the key properties of 2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methylamino]propanoic acid?

2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methylamino]propanoic acid has a molecular weight of 704.62 g/mol, XLogP of 4.68, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methylamino]propanoic acid is sourced from PubChem (CID 166693203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).