[6-[2-chloro-3-[2-chloro-3-[2-(hydroxymethyl)-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]carbamate

C33H30Cl2N6O6 — CID 166692514

About [6-[2-chloro-3-[2-chloro-3-[2-(hydroxymethyl)-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]carbamate

[6-[2-chloro-3-[2-chloro-3-[2-(hydroxymethyl)-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]carbamate (PubChem CID 166692514) has the molecular formula C33H30Cl2N6O6 and a molecular weight of 677.55 g/mol. Its IUPAC name is [6-[2-chloro-3-[2-chloro-3-[2-(hydroxymethyl)-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: [6-[2-chloro-3-[2-chloro-3-[2-(hydroxymethyl)-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]carbamate
• PubChem CID: 166692514
• Molecular Formula: C33H30Cl2N6O6
• Molecular Weight: 677.55 g/mol
• Exact Mass: 676.16
• IUPAC Name: [6-[2-chloro-3-[2-chloro-3-[2-(hydroxymethyl)-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]carbamate
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cc5c(=O)n(C)c(CO)nn5c4)c3Cl)c2Cl)ccc1COC(=O)NC[C@H]1CCC(=O)N1
• InChI: InChI=1S/C33H30Cl2N6O6/c1-40-27(16-42)39-41-15-19(13-26(41)32(40)44)21-5-3-6-22(29(21)34)23-7-4-8-24(30(23)35)25-11-9-18(31(38-25)46-2)17-47-33(45)36-14-20-10-12-28(43)37-20/h3-9,11,13,15,20,42H,10,12,14,16-17H2,1-2H3,(H,36,45)(H,37,43)/t20-/m1/s1
• InChIKey: BWUJQWGCKFVUMD-HXUWFJFHSA-N
• XLogP: 4.74
• TPSA: 149.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.55
LogP ≤ 5	4.74
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-[2-(hydroxymethyl)-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The IUPAC name of [6-[2-chloro-3-[2-chloro-3-[2-(hydroxymethyl)-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]carbamate (CID 166692514) is [6-[2-chloro-3-[2-chloro-3-[2-(hydroxymethyl)-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]carbamate.

What is the SMILES notation for [6-[2-chloro-3-[2-chloro-3-[2-(hydroxymethyl)-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The canonical SMILES for [6-[2-chloro-3-[2-chloro-3-[2-(hydroxymethyl)-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]carbamate is COc1nc(-c2cccc(-c3cccc(-c4cc5c(=O)n(C)c(CO)nn5c4)c3Cl)c2Cl)ccc1COC(=O)NC[C@H]1CCC(=O)N1.

What is the InChIKey of [6-[2-chloro-3-[2-chloro-3-[2-(hydroxymethyl)-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The InChIKey is BWUJQWGCKFVUMD-HXUWFJFHSA-N. The full InChI is InChI=1S/C33H30Cl2N6O6/c1-40-27(16-42)39-41-15-19(13-26(41)32(40)44)21-5-3-6-22(29(21)34)23-7-4-8-24(30(23)35)25-11-9-18(31(38-25)46-2)17-47-33(45)36-14-20-10-12-28(43)37-20/h3-9,11,13,15,20,42H,10,12,14,16-17H2,1-2H3,(H,36,45)(H,37,43)/t20-/m1/s1.

What are the key properties of [6-[2-chloro-3-[2-chloro-3-[2-(hydroxymethyl)-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]carbamate?

[6-[2-chloro-3-[2-chloro-3-[2-(hydroxymethyl)-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]carbamate has a molecular weight of 677.55 g/mol, XLogP of 4.74, 9 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-[2-(hydroxymethyl)-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 166692514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).