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

C36H34Cl2F3N7O5 — CID 166692663

About [6-[2-chloro-3-[2-chloro-3-[3-methyl-4-oxo-2-[(3,3,3-trifluoropropylamino)methyl]pyrrolo[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-[3-methyl-4-oxo-2-[(3,3,3-trifluoropropylamino)methyl]pyrrolo[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 166692663) has the molecular formula C36H34Cl2F3N7O5 and a molecular weight of 772.61 g/mol. Its IUPAC name is [6-[2-chloro-3-[2-chloro-3-[3-methyl-4-oxo-2-[(3,3,3-trifluoropropylamino)methyl]pyrrolo[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-[3-methyl-4-oxo-2-[(3,3,3-trifluoropropylamino)methyl]pyrrolo[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: 166692663
• Molecular Formula: C36H34Cl2F3N7O5
• Molecular Weight: 772.61 g/mol
• Exact Mass: 771.20
• IUPAC Name: [6-[2-chloro-3-[2-chloro-3-[3-methyl-4-oxo-2-[(3,3,3-trifluoropropylamino)methyl]pyrrolo[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)F)nn5c4)c3Cl)c2Cl)ccc1COC(=O)NCC1CCC(=O)N1
• InChI: InChI=1S/C36H34Cl2F3N7O5/c1-47-29(17-42-14-13-36(39,40)41)46-48-18-21(15-28(48)34(47)50)23-5-3-6-24(31(23)37)25-7-4-8-26(32(25)38)27-11-9-20(33(45-27)52-2)19-53-35(51)43-16-22-10-12-30(49)44-22/h3-9,11,15,18,22,42H,10,12-14,16-17,19H2,1-2H3,(H,43,51)(H,44,49)
• InChIKey: IEVCILAVBSZXKD-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 140.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.61
LogP ≤ 5	6.29
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-[3-methyl-4-oxo-2-[(3,3,3-trifluoropropylamino)methyl]pyrrolo[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-[3-methyl-4-oxo-2-[(3,3,3-trifluoropropylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl N-[(5-oxopyrrolidin-2-yl)methyl]carbamate (CID 166692663) is [6-[2-chloro-3-[2-chloro-3-[3-methyl-4-oxo-2-[(3,3,3-trifluoropropylamino)methyl]pyrrolo[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-[3-methyl-4-oxo-2-[(3,3,3-trifluoropropylamino)methyl]pyrrolo[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-[3-methyl-4-oxo-2-[(3,3,3-trifluoropropylamino)methyl]pyrrolo[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)F)nn5c4)c3Cl)c2Cl)ccc1COC(=O)NCC1CCC(=O)N1.

What is the InChIKey of [6-[2-chloro-3-[2-chloro-3-[3-methyl-4-oxo-2-[(3,3,3-trifluoropropylamino)methyl]pyrrolo[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 IEVCILAVBSZXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34Cl2F3N7O5/c1-47-29(17-42-14-13-36(39,40)41)46-48-18-21(15-28(48)34(47)50)23-5-3-6-24(31(23)37)25-7-4-8-26(32(25)38)27-11-9-20(33(45-27)52-2)19-53-35(51)43-16-22-10-12-30(49)44-22/h3-9,11,15,18,22,42H,10,12-14,16-17,19H2,1-2H3,(H,43,51)(H,44,49).

What are the key properties of [6-[2-chloro-3-[2-chloro-3-[3-methyl-4-oxo-2-[(3,3,3-trifluoropropylamino)methyl]pyrrolo[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-[3-methyl-4-oxo-2-[(3,3,3-trifluoropropylamino)methyl]pyrrolo[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 772.61 g/mol, XLogP of 6.29, 12 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-[3-methyl-4-oxo-2-[(3,3,3-trifluoropropylamino)methyl]pyrrolo[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 166692663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).