methyl N-[(4-chlorophenyl)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

C27H25ClF2N8O2 — CID 69257450

About methyl N-[(4-chlorophenyl)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-[(4-chlorophenyl)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 69257450) has the molecular formula C27H25ClF2N8O2 and a molecular weight of 567.00 g/mol. Its IUPAC name is methyl N-[(4-chlorophenyl)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-[(4-chlorophenyl)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: 69257450
• Molecular Formula: C27H25ClF2N8O2
• Molecular Weight: 567.00 g/mol
• Exact Mass: 566.18
• IUPAC Name: methyl N-[(4-chlorophenyl)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(Cc1ccc(Cl)cc1)C(=O)OC)n1nc(Cc2ccccc2F)c2ncc(F)cc21
• InChI: InChI=1S/C27H25ClF2N8O2/c1-15(35-26(33)24(25(31)32)37(27(39)40-2)14-16-7-9-18(28)10-8-16)38-22-12-19(29)13-34-23(22)21(36-38)11-17-5-3-4-6-20(17)30/h3-10,12-13H,1,11,14,31-32H2,2H3,(H2,33,35)
• InChIKey: KWYISCVYZSPRED-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 150.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.00
LogP ≤ 5	4.09
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-[(4-chlorophenyl)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-[(4-chlorophenyl)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 69257450) is methyl N-[(4-chlorophenyl)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-[(4-chlorophenyl)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-[(4-chlorophenyl)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(Cc1ccc(Cl)cc1)C(=O)OC)n1nc(Cc2ccccc2F)c2ncc(F)cc21.

What is the InChIKey of methyl N-[(4-chlorophenyl)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 KWYISCVYZSPRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF2N8O2/c1-15(35-26(33)24(25(31)32)37(27(39)40-2)14-16-7-9-18(28)10-8-16)38-22-12-19(29)13-34-23(22)21(36-38)11-17-5-3-4-6-20(17)30/h3-10,12-13H,1,11,14,31-32H2,2H3,(H2,33,35).

What are the key properties of methyl N-[(4-chlorophenyl)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-[(4-chlorophenyl)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 567.00 g/mol, XLogP of 4.09, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(4-chlorophenyl)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 69257450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).