6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one

C37H37Cl2N7O4 — CID 166692568

About 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one

6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 166692568) has the molecular formula C37H37Cl2N7O4 and a molecular weight of 714.65 g/mol. Its IUPAC name is 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
• PubChem CID: 166692568
• Molecular Formula: C37H37Cl2N7O4
• Molecular Weight: 714.65 g/mol
• Exact Mass: 713.23
• IUPAC Name: 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cc5c(=O)n(C)c(CN6CC7(COC7)C6)nn5c4)c3Cl)c2Cl)ccc1CNCC1CCC(=O)N1
• InChI: InChI=1S/C37H37Cl2N7O4/c1-44-31(17-45-18-37(19-45)20-50-21-37)43-46-16-23(13-30(46)36(44)48)25-5-3-6-26(33(25)38)27-7-4-8-28(34(27)39)29-11-9-22(35(42-29)49-2)14-40-15-24-10-12-32(47)41-24/h3-9,11,13,16,24,40H,10,12,14-15,17-21H2,1-2H3,(H,41,47)
• InChIKey: NDFNXRKUQNAMPP-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 115.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.65
LogP ≤ 5	4.94
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-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?

The IUPAC name of 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 166692568) is 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)pyrrolo[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-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?

The canonical SMILES for 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one is COc1nc(-c2cccc(-c3cccc(-c4cc5c(=O)n(C)c(CN6CC7(COC7)C6)nn5c4)c3Cl)c2Cl)ccc1CNCC1CCC(=O)N1.

What is the InChIKey of 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?

The InChIKey is NDFNXRKUQNAMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37Cl2N7O4/c1-44-31(17-45-18-37(19-45)20-50-21-37)43-46-16-23(13-30(46)36(44)48)25-5-3-6-26(33(25)38)27-7-4-8-28(34(27)39)29-11-9-22(35(42-29)49-2)14-40-15-24-10-12-32(47)41-24/h3-9,11,13,16,24,40H,10,12,14-15,17-21H2,1-2H3,(H,41,47).

What are the key properties of 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?

6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 714.65 g/mol, XLogP of 4.94, 10 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-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 166692568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).