6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one

C36H37Cl2N7O4 — CID 166693309

About 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one

6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 166693309) has the molecular formula C36H37Cl2N7O4 and a molecular weight of 702.64 g/mol. Its IUPAC name is 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one
• PubChem CID: 166693309
• Molecular Formula: C36H37Cl2N7O4
• Molecular Weight: 702.64 g/mol
• Exact Mass: 701.23
• IUPAC Name: 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cc5c(=O)n(C)c(CN6CC(C)(O)C6)nn5c4)c3Cl)c2Cl)ccc1CN(C)[C@H]1CCC(=O)N1
• InChI: InChI=1S/C36H37Cl2N7O4/c1-36(48)19-44(20-36)18-30-41-45-17-22(15-28(45)35(47)43(30)3)23-7-5-8-24(32(23)37)25-9-6-10-26(33(25)38)27-12-11-21(34(39-27)49-4)16-42(2)29-13-14-31(46)40-29/h5-12,15,17,29,48H,13-14,16,18-20H2,1-4H3,(H,40,46)/t29-/m0/s1
• InChIKey: ZEYFNZPNCLGWTA-LJAQVGFWSA-N
• XLogP: 4.98
• TPSA: 117.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.64
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one?

The IUPAC name of 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 166693309) is 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one.

What is the SMILES notation for 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one?

The canonical SMILES for 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one is COc1nc(-c2cccc(-c3cccc(-c4cc5c(=O)n(C)c(CN6CC(C)(O)C6)nn5c4)c3Cl)c2Cl)ccc1CN(C)[C@H]1CCC(=O)N1.

What is the InChIKey of 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one?

The InChIKey is ZEYFNZPNCLGWTA-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H37Cl2N7O4/c1-36(48)19-44(20-36)18-30-41-45-17-22(15-28(45)35(47)43(30)3)23-7-5-8-24(32(23)37)25-9-6-10-26(33(25)38)27-12-11-21(34(39-27)49-4)16-42(2)29-13-14-31(46)40-29/h5-12,15,17,29,48H,13-14,16,18-20H2,1-4H3,(H,40,46)/t29-/m0/s1.

What are the key properties of 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one?

6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 702.64 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 166693309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).