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

C37H39Cl2N7O4 — CID 168723212

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

6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[3-(1-hydroxyethyl)azetidin-1-yl]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 168723212) has the molecular formula C37H39Cl2N7O4 and a molecular weight of 716.67 g/mol. Its IUPAC name is 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[3-(1-hydroxyethyl)azetidin-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-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[3-(1-hydroxyethyl)azetidin-1-yl]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one
• PubChem CID: 168723212
• Molecular Formula: C37H39Cl2N7O4
• Molecular Weight: 716.67 g/mol
• Exact Mass: 715.24
• IUPAC Name: 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[3-(1-hydroxyethyl)azetidin-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(C)O)C6)nn5c4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C37H39Cl2N7O4/c1-21(47)24-17-45(18-24)20-32-43-46-19-23(14-31(46)37(49)44(32)2)26-6-4-7-27(34(26)38)28-8-5-9-29(35(28)39)30-12-10-22(36(42-30)50-3)15-40-16-25-11-13-33(48)41-25/h4-10,12,14,19,21,24-25,40,47H,11,13,15-18,20H2,1-3H3,(H,41,48)/t21?,25-/m0/s1
• InChIKey: ZKSRRNMTBIUTJU-QBGQUKIHSA-N
• XLogP: 4.93
• TPSA: 126.02 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	716.67
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[3-(1-hydroxyethyl)azetidin-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-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[3-(1-hydroxyethyl)azetidin-1-yl]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 168723212) is 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[3-(1-hydroxyethyl)azetidin-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-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[3-(1-hydroxyethyl)azetidin-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-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[3-(1-hydroxyethyl)azetidin-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(C)O)C6)nn5c4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

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

The InChIKey is ZKSRRNMTBIUTJU-QBGQUKIHSA-N. The full InChI is InChI=1S/C37H39Cl2N7O4/c1-21(47)24-17-45(18-24)20-32-43-46-19-23(14-31(46)37(49)44(32)2)26-6-4-7-27(34(26)38)28-8-5-9-29(35(28)39)30-12-10-22(36(42-30)50-3)15-40-16-25-11-13-33(48)41-25/h4-10,12,14,19,21,24-25,40,47H,11,13,15-18,20H2,1-3H3,(H,41,48)/t21?,25-/m0/s1.

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

6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[3-(1-hydroxyethyl)azetidin-1-yl]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 716.67 g/mol, XLogP of 4.93, 11 rotatable bonds, 3 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-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[3-(1-hydroxyethyl)azetidin-1-yl]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 168723212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).