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

C38H41Cl2N7O4 — CID 166516333

About 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[3-(2-hydroxypropan-2-yl)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-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 166516333) has the molecular formula C38H41Cl2N7O4 and a molecular weight of 730.70 g/mol. Its IUPAC name is 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[3-(2-hydroxypropan-2-yl)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-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one
• PubChem CID: 166516333
• Molecular Formula: C38H41Cl2N7O4
• Molecular Weight: 730.70 g/mol
• Exact Mass: 729.26
• IUPAC Name: 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[3-(2-hydroxypropan-2-yl)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)(C)O)C6)nn5c4)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1
• InChI: InChI=1S/C38H41Cl2N7O4/c1-38(2,50)24-19-46(20-24)21-32-44-47-18-23(15-31(47)37(49)45(32)3)26-7-5-8-27(34(26)39)28-9-6-10-29(35(28)40)30-13-11-22(36(43-30)51-4)16-41-17-25-12-14-33(48)42-25/h5-11,13,15,18,24-25,41,50H,12,14,16-17,19-21H2,1-4H3,(H,42,48)/t25-/m1/s1
• InChIKey: IIBWNCDNLMOLHU-RUZDIDTESA-N
• XLogP: 5.32
• TPSA: 126.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.70
LogP ≤ 5	5.32
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-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[3-(2-hydroxypropan-2-yl)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-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 166516333) is 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[3-(2-hydroxypropan-2-yl)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-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[3-(2-hydroxypropan-2-yl)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-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[3-(2-hydroxypropan-2-yl)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)(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-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one?

The InChIKey is IIBWNCDNLMOLHU-RUZDIDTESA-N. The full InChI is InChI=1S/C38H41Cl2N7O4/c1-38(2,50)24-19-46(20-24)21-32-44-47-18-23(15-31(47)37(49)45(32)3)26-7-5-8-27(34(26)39)28-9-6-10-29(35(28)40)30-13-11-22(36(43-30)51-4)16-41-17-25-12-14-33(48)42-25/h5-11,13,15,18,24-25,41,50H,12,14,16-17,19-21H2,1-4H3,(H,42,48)/t25-/m1/s1.

What are the key properties of 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[3-(2-hydroxypropan-2-yl)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-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 730.70 g/mol, XLogP of 5.32, 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-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 166516333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).