tert-butyl N-[[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-5-formyl-4-oxo-3H-pyrido[3,4-d]pyridazin-1-yl]methyl]carbamate

C28H25ClFN7O5 — CID 170760394

About tert-butyl N-[[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-5-formyl-4-oxo-3H-pyrido[3,4-d]pyridazin-1-yl]methyl]carbamate

tert-butyl N-[[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-5-formyl-4-oxo-3H-pyrido[3,4-d]pyridazin-1-yl]methyl]carbamate (PubChem CID 170760394) has the molecular formula C28H25ClFN7O5 and a molecular weight of 594.00 g/mol. Its IUPAC name is tert-butyl N-[[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-5-formyl-4-oxo-3H-pyrido[3,4-d]pyridazin-1-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-5-formyl-4-oxo-3H-pyrido[3,4-d]pyridazin-1-yl]methyl]carbamate
• PubChem CID: 170760394
• Molecular Formula: C28H25ClFN7O5
• Molecular Weight: 594.00 g/mol
• Exact Mass: 593.16
• IUPAC Name: tert-butyl N-[[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-5-formyl-4-oxo-3H-pyrido[3,4-d]pyridazin-1-yl]methyl]carbamate
• SMILES: Cn1ncc(-c2cc3c(CNC(=O)OC(C)(C)C)n[nH]c(=O)c3c(C=O)n2)c1-c1c(F)c(Cl)cc(OC2CC2)c1C#N
• InChI: InChI=1S/C28H25ClFN7O5/c1-28(2,3)42-27(40)32-11-19-14-7-18(34-20(12-38)22(14)26(39)36-35-19)16-10-33-37(4)25(16)23-15(9-31)21(41-13-5-6-13)8-17(29)24(23)30/h7-8,10,12-13H,5-6,11H2,1-4H3,(H,32,40)(H,36,39)
• InChIKey: VGPYCNXWEWTWPS-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 164.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.00
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-5-formyl-4-oxo-3H-pyrido[3,4-d]pyridazin-1-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-5-formyl-4-oxo-3H-pyrido[3,4-d]pyridazin-1-yl]methyl]carbamate (CID 170760394) is tert-butyl N-[[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-5-formyl-4-oxo-3H-pyrido[3,4-d]pyridazin-1-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-5-formyl-4-oxo-3H-pyrido[3,4-d]pyridazin-1-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-5-formyl-4-oxo-3H-pyrido[3,4-d]pyridazin-1-yl]methyl]carbamate is Cn1ncc(-c2cc3c(CNC(=O)OC(C)(C)C)n[nH]c(=O)c3c(C=O)n2)c1-c1c(F)c(Cl)cc(OC2CC2)c1C#N.

What is the InChIKey of tert-butyl N-[[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-5-formyl-4-oxo-3H-pyrido[3,4-d]pyridazin-1-yl]methyl]carbamate?

The InChIKey is VGPYCNXWEWTWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN7O5/c1-28(2,3)42-27(40)32-11-19-14-7-18(34-20(12-38)22(14)26(39)36-35-19)16-10-33-37(4)25(16)23-15(9-31)21(41-13-5-6-13)8-17(29)24(23)30/h7-8,10,12-13H,5-6,11H2,1-4H3,(H,32,40)(H,36,39).

What are the key properties of tert-butyl N-[[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-5-formyl-4-oxo-3H-pyrido[3,4-d]pyridazin-1-yl]methyl]carbamate?

tert-butyl N-[[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-5-formyl-4-oxo-3H-pyrido[3,4-d]pyridazin-1-yl]methyl]carbamate has a molecular weight of 594.00 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-5-formyl-4-oxo-3H-pyrido[3,4-d]pyridazin-1-yl]methyl]carbamate is sourced from PubChem (CID 170760394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).