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

C30H32ClN7O5 — CID 175347642

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

1-[[6-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 175347642) has the molecular formula C30H32ClN7O5 and a molecular weight of 606.08 g/mol. Its IUPAC name is 1-[[6-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]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-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 175347642
• Molecular Formula: C30H32ClN7O5
• Molecular Weight: 606.08 g/mol
• Exact Mass: 605.22
• IUPAC Name: 1-[[6-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]azetidine-3-carboxylic acid
• SMILES: COc1nc(-c2cccc(-c3cc4c(=O)n(C)c(CN5CC(C(=O)O)C5)nn4c3)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C30H32ClN7O5/c1-36-25(16-37-13-19(14-37)30(41)42)35-38-15-18(10-24(38)29(36)40)21-4-3-5-22(27(21)31)23-8-6-17(28(34-23)43-2)11-32-12-20-7-9-26(39)33-20/h3-6,8,10,15,19-20,32H,7,9,11-14,16H2,1-2H3,(H,33,39)(H,41,42)/t20-/m0/s1
• InChIKey: MBNUVCLUNMENTO-FQEVSTJZSA-N
• XLogP: 2.31
• TPSA: 143.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.08
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]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-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]azetidine-3-carboxylic acid (CID 175347642) is 1-[[6-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]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-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]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-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]azetidine-3-carboxylic acid is COc1nc(-c2cccc(-c3cc4c(=O)n(C)c(CN5CC(C(=O)O)C5)nn4c3)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

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

The InChIKey is MBNUVCLUNMENTO-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H32ClN7O5/c1-36-25(16-37-13-19(14-37)30(41)42)35-38-15-18(10-24(38)29(36)40)21-4-3-5-22(27(21)31)23-8-6-17(28(34-23)43-2)11-32-12-20-7-9-26(39)33-20/h3-6,8,10,15,19-20,32H,7,9,11-14,16H2,1-2H3,(H,33,39)(H,41,42)/t20-/m0/s1.

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

1-[[6-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 606.08 g/mol, XLogP of 2.31, 10 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-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 175347642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).