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

C36H35Cl2N7O5 — CID 166692494

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

1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 166692494) has the molecular formula C36H35Cl2N7O5 and a molecular weight of 716.63 g/mol. Its IUPAC name is 1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 166692494
• Molecular Formula: C36H35Cl2N7O5
• Molecular Weight: 716.63 g/mol
• Exact Mass: 715.21
• IUPAC Name: 1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]azetidine-3-carboxylic acid
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cc5c(=O)n(C)c(CN6CC(C(=O)O)C6)nn5c4)c3Cl)c2Cl)ccc1CNCC1CCC(=O)N1
• InChI: InChI=1S/C36H35Cl2N7O5/c1-43-30(19-44-16-22(17-44)36(48)49)42-45-18-21(13-29(45)35(43)47)24-5-3-6-25(32(24)37)26-7-4-8-27(33(26)38)28-11-9-20(34(41-28)50-2)14-39-15-23-10-12-31(46)40-23/h3-9,11,13,18,22-23,39H,10,12,14-17,19H2,1-2H3,(H,40,46)(H,48,49)
• InChIKey: RMAGAFSXSYOIAI-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 143.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.63
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]azetidine-3-carboxylic acid (CID 166692494) is 1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]azetidine-3-carboxylic acid.

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

The canonical SMILES for 1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]azetidine-3-carboxylic acid is COc1nc(-c2cccc(-c3cccc(-c4cc5c(=O)n(C)c(CN6CC(C(=O)O)C6)nn5c4)c3Cl)c2Cl)ccc1CNCC1CCC(=O)N1.

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

The InChIKey is RMAGAFSXSYOIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35Cl2N7O5/c1-43-30(19-44-16-22(17-44)36(48)49)42-45-18-21(13-29(45)35(43)47)24-5-3-6-25(32(24)37)26-7-4-8-27(33(26)38)28-11-9-20(34(41-28)50-2)14-39-15-23-10-12-31(46)40-23/h3-9,11,13,18,22-23,39H,10,12,14-17,19H2,1-2H3,(H,40,46)(H,48,49).

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

1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 716.63 g/mol, XLogP of 4.63, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 166692494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).