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

C36H35Cl2F2N7O5 — CID 166693138

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

[6-[2-chloro-3-[2-chloro-3-[2-[(3,3-difluoropropylamino)methyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl N-[(5-oxopyrrolidin-2-yl)methyl]carbamate (PubChem CID 166693138) has the molecular formula C36H35Cl2F2N7O5 and a molecular weight of 754.62 g/mol. Its IUPAC name is [6-[2-chloro-3-[2-chloro-3-[2-[(3,3-difluoropropylamino)methyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl N-[(5-oxopyrrolidin-2-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [6-[2-chloro-3-[2-chloro-3-[2-[(3,3-difluoropropylamino)methyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl N-[(5-oxopyrrolidin-2-yl)methyl]carbamate
• PubChem CID: 166693138
• Molecular Formula: C36H35Cl2F2N7O5
• Molecular Weight: 754.62 g/mol
• Exact Mass: 753.20
• IUPAC Name: [6-[2-chloro-3-[2-chloro-3-[2-[(3,3-difluoropropylamino)methyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl N-[(5-oxopyrrolidin-2-yl)methyl]carbamate
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cc5c(=O)n(C)c(CNCCC(F)F)nn5c4)c3Cl)c2Cl)ccc1COC(=O)NCC1CCC(=O)N1
• InChI: InChI=1S/C36H35Cl2F2N7O5/c1-46-30(17-41-14-13-29(39)40)45-47-18-21(15-28(47)35(46)49)23-5-3-6-24(32(23)37)25-7-4-8-26(33(25)38)27-11-9-20(34(44-27)51-2)19-52-36(50)42-16-22-10-12-31(48)43-22/h3-9,11,15,18,22,29,41H,10,12-14,16-17,19H2,1-2H3,(H,42,50)(H,43,48)
• InChIKey: WUENITDVYKPFMN-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 140.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.62
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [6-[2-chloro-3-[2-chloro-3-[2-[(3,3-difluoropropylamino)methyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl N-[(5-oxopyrrolidin-2-yl)methyl]carbamate (CID 166693138) is [6-[2-chloro-3-[2-chloro-3-[2-[(3,3-difluoropropylamino)methyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl N-[(5-oxopyrrolidin-2-yl)methyl]carbamate.

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

The canonical SMILES for [6-[2-chloro-3-[2-chloro-3-[2-[(3,3-difluoropropylamino)methyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl N-[(5-oxopyrrolidin-2-yl)methyl]carbamate is COc1nc(-c2cccc(-c3cccc(-c4cc5c(=O)n(C)c(CNCCC(F)F)nn5c4)c3Cl)c2Cl)ccc1COC(=O)NCC1CCC(=O)N1.

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

The InChIKey is WUENITDVYKPFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35Cl2F2N7O5/c1-46-30(17-41-14-13-29(39)40)45-47-18-21(15-28(47)35(46)49)23-5-3-6-24(32(23)37)25-7-4-8-26(33(25)38)27-11-9-20(34(44-27)51-2)19-52-36(50)42-16-22-10-12-31(48)43-22/h3-9,11,15,18,22,29,41H,10,12-14,16-17,19H2,1-2H3,(H,42,50)(H,43,48).

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

[6-[2-chloro-3-[2-chloro-3-[2-[(3,3-difluoropropylamino)methyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl N-[(5-oxopyrrolidin-2-yl)methyl]carbamate has a molecular weight of 754.62 g/mol, XLogP of 5.99, 13 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-[(3,3-difluoropropylamino)methyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl N-[(5-oxopyrrolidin-2-yl)methyl]carbamate is sourced from PubChem (CID 166693138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).