methyl N-[(2,6-difluorophenyl)methyl]-N-[1,1,3-triamino-3-[1-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]ethenylimino]prop-1-en-2-yl]carbamate

C27H24F4N8O2 — CID 69257905

About methyl N-[(2,6-difluorophenyl)methyl]-N-[1,1,3-triamino-3-[1-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]ethenylimino]prop-1-en-2-yl]carbamate

methyl N-[(2,6-difluorophenyl)methyl]-N-[1,1,3-triamino-3-[1-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]ethenylimino]prop-1-en-2-yl]carbamate (PubChem CID 69257905) has the molecular formula C27H24F4N8O2 and a molecular weight of 568.54 g/mol. Its IUPAC name is methyl N-[(2,6-difluorophenyl)methyl]-N-[1,1,3-triamino-3-[1-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]ethenylimino]prop-1-en-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2,6-difluorophenyl)methyl]-N-[1,1,3-triamino-3-[1-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]ethenylimino]prop-1-en-2-yl]carbamate
• PubChem CID: 69257905
• Molecular Formula: C27H24F4N8O2
• Molecular Weight: 568.54 g/mol
• Exact Mass: 568.20
• IUPAC Name: methyl N-[(2,6-difluorophenyl)methyl]-N-[1,1,3-triamino-3-[1-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]ethenylimino]prop-1-en-2-yl]carbamate
• SMILES: C=C(N=C(N)C(=C(N)N)N(Cc1c(F)cccc1F)C(=O)OC)n1nc(Cc2ccccc2F)c2ncc(F)cc21
• InChI: InChI=1S/C27H24F4N8O2/c1-14(39-22-11-16(28)12-35-23(22)21(37-39)10-15-6-3-4-7-18(15)29)36-26(34)24(25(32)33)38(27(40)41-2)13-17-19(30)8-5-9-20(17)31/h3-9,11-12H,1,10,13,32-33H2,2H3,(H2,34,36)
• InChIKey: NVLAKSPCIAZVQP-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 150.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.54
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2,6-difluorophenyl)methyl]-N-[1,1,3-triamino-3-[1-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]ethenylimino]prop-1-en-2-yl]carbamate?

The IUPAC name of methyl N-[(2,6-difluorophenyl)methyl]-N-[1,1,3-triamino-3-[1-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]ethenylimino]prop-1-en-2-yl]carbamate (CID 69257905) is methyl N-[(2,6-difluorophenyl)methyl]-N-[1,1,3-triamino-3-[1-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]ethenylimino]prop-1-en-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2,6-difluorophenyl)methyl]-N-[1,1,3-triamino-3-[1-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]ethenylimino]prop-1-en-2-yl]carbamate?

The canonical SMILES for methyl N-[(2,6-difluorophenyl)methyl]-N-[1,1,3-triamino-3-[1-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]ethenylimino]prop-1-en-2-yl]carbamate is C=C(N=C(N)C(=C(N)N)N(Cc1c(F)cccc1F)C(=O)OC)n1nc(Cc2ccccc2F)c2ncc(F)cc21.

What is the InChIKey of methyl N-[(2,6-difluorophenyl)methyl]-N-[1,1,3-triamino-3-[1-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]ethenylimino]prop-1-en-2-yl]carbamate?

The InChIKey is NVLAKSPCIAZVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N8O2/c1-14(39-22-11-16(28)12-35-23(22)21(37-39)10-15-6-3-4-7-18(15)29)36-26(34)24(25(32)33)38(27(40)41-2)13-17-19(30)8-5-9-20(17)31/h3-9,11-12H,1,10,13,32-33H2,2H3,(H2,34,36).

What are the key properties of methyl N-[(2,6-difluorophenyl)methyl]-N-[1,1,3-triamino-3-[1-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]ethenylimino]prop-1-en-2-yl]carbamate?

methyl N-[(2,6-difluorophenyl)methyl]-N-[1,1,3-triamino-3-[1-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]ethenylimino]prop-1-en-2-yl]carbamate has a molecular weight of 568.54 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2,6-difluorophenyl)methyl]-N-[1,1,3-triamino-3-[1-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]ethenylimino]prop-1-en-2-yl]carbamate is sourced from PubChem (CID 69257905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).