[6-[2-chloro-3-[2-chloro-3-[2-[[(2-fluoro-2-methylpropyl)amino]methyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid

C37H38Cl2FN7O5 — CID 166693565

About [6-[2-chloro-3-[2-chloro-3-[2-[[(2-fluoro-2-methylpropyl)amino]methyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid

[6-[2-chloro-3-[2-chloro-3-[2-[[(2-fluoro-2-methylpropyl)amino]methyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid (PubChem CID 166693565) has the molecular formula C37H38Cl2FN7O5 and a molecular weight of 750.66 g/mol. Its IUPAC name is [6-[2-chloro-3-[2-chloro-3-[2-[[(2-fluoro-2-methylpropyl)amino]methyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid.

Molecular Properties

• Compound Name: [6-[2-chloro-3-[2-chloro-3-[2-[[(2-fluoro-2-methylpropyl)amino]methyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
• PubChem CID: 166693565
• Molecular Formula: C37H38Cl2FN7O5
• Molecular Weight: 750.66 g/mol
• Exact Mass: 749.23
• IUPAC Name: [6-[2-chloro-3-[2-chloro-3-[2-[[(2-fluoro-2-methylpropyl)amino]methyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cc5c(=O)n(C)c(CNCC(C)(C)F)nn5c4)c3Cl)c2Cl)ccc1CN(CC1CCC(=O)N1)C(=O)O
• InChI: InChI=1S/C37H38Cl2FN7O5/c1-37(2,40)20-41-16-30-44-47-18-22(15-29(47)35(49)45(30)3)24-7-5-8-25(32(24)38)26-9-6-10-27(33(26)39)28-13-11-21(34(43-28)52-4)17-46(36(50)51)19-23-12-14-31(48)42-23/h5-11,13,15,18,23,41H,12,14,16-17,19-20H2,1-4H3,(H,42,48)(H,50,51)
• InChIKey: CRVNBVOMNXGACL-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 143.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.66
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [6-[2-chloro-3-[2-chloro-3-[2-[[(2-fluoro-2-methylpropyl)amino]methyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?

The IUPAC name of [6-[2-chloro-3-[2-chloro-3-[2-[[(2-fluoro-2-methylpropyl)amino]methyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid (CID 166693565) is [6-[2-chloro-3-[2-chloro-3-[2-[[(2-fluoro-2-methylpropyl)amino]methyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid.

What is the SMILES notation for [6-[2-chloro-3-[2-chloro-3-[2-[[(2-fluoro-2-methylpropyl)amino]methyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?

The canonical SMILES for [6-[2-chloro-3-[2-chloro-3-[2-[[(2-fluoro-2-methylpropyl)amino]methyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid is COc1nc(-c2cccc(-c3cccc(-c4cc5c(=O)n(C)c(CNCC(C)(C)F)nn5c4)c3Cl)c2Cl)ccc1CN(CC1CCC(=O)N1)C(=O)O.

What is the InChIKey of [6-[2-chloro-3-[2-chloro-3-[2-[[(2-fluoro-2-methylpropyl)amino]methyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?

The InChIKey is CRVNBVOMNXGACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38Cl2FN7O5/c1-37(2,40)20-41-16-30-44-47-18-22(15-29(47)35(49)45(30)3)24-7-5-8-25(32(24)38)26-9-6-10-27(33(26)39)28-13-11-21(34(43-28)52-4)17-46(36(50)51)19-23-12-14-31(48)42-23/h5-11,13,15,18,23,41H,12,14,16-17,19-20H2,1-4H3,(H,42,48)(H,50,51).

What are the key properties of [6-[2-chloro-3-[2-chloro-3-[2-[[(2-fluoro-2-methylpropyl)amino]methyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?

[6-[2-chloro-3-[2-chloro-3-[2-[[(2-fluoro-2-methylpropyl)amino]methyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid has a molecular weight of 750.66 g/mol, XLogP of 6.34, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-chloro-3-[2-chloro-3-[2-[[(2-fluoro-2-methylpropyl)amino]methyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid is sourced from PubChem (CID 166693565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).