N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-8-[[1-[methyl(pyrazin-2-yl)amino]sulfanylcyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxamide

C26H23FN8O3S — CID 169147210

About N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-8-[[1-[methyl(pyrazin-2-yl)amino]sulfanylcyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxamide

N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-8-[[1-[methyl(pyrazin-2-yl)amino]sulfanylcyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxamide (PubChem CID 169147210) has the molecular formula C26H23FN8O3S and a molecular weight of 546.59 g/mol. Its IUPAC name is N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-8-[[1-[methyl(pyrazin-2-yl)amino]sulfanylcyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-8-[[1-[methyl(pyrazin-2-yl)amino]sulfanylcyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxamide
• PubChem CID: 169147210
• Molecular Formula: C26H23FN8O3S
• Molecular Weight: 546.59 g/mol
• Exact Mass: 546.16
• IUPAC Name: N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-8-[[1-[methyl(pyrazin-2-yl)amino]sulfanylcyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxamide
• SMILES: CN(SC1(COc2nncc3cc(C(=O)NCc4ccc(C#N)c(F)c4)c(=O)n(C)c23)CC1)c1cnccn1
• InChI: InChI=1S/C26H23FN8O3S/c1-34-22-18(10-19(25(34)37)23(36)31-12-16-3-4-17(11-28)20(27)9-16)13-32-33-24(22)38-15-26(5-6-26)39-35(2)21-14-29-7-8-30-21/h3-4,7-10,13-14H,5-6,12,15H2,1-2H3,(H,31,36)
• InChIKey: USJJNQUKNFEUAQ-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 138.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.59
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-8-[[1-[methyl(pyrazin-2-yl)amino]sulfanylcyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxamide?

The IUPAC name of N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-8-[[1-[methyl(pyrazin-2-yl)amino]sulfanylcyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxamide (CID 169147210) is N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-8-[[1-[methyl(pyrazin-2-yl)amino]sulfanylcyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxamide.

What is the SMILES notation for N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-8-[[1-[methyl(pyrazin-2-yl)amino]sulfanylcyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxamide?

The canonical SMILES for N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-8-[[1-[methyl(pyrazin-2-yl)amino]sulfanylcyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxamide is CN(SC1(COc2nncc3cc(C(=O)NCc4ccc(C#N)c(F)c4)c(=O)n(C)c23)CC1)c1cnccn1.

What is the InChIKey of N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-8-[[1-[methyl(pyrazin-2-yl)amino]sulfanylcyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxamide?

The InChIKey is USJJNQUKNFEUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN8O3S/c1-34-22-18(10-19(25(34)37)23(36)31-12-16-3-4-17(11-28)20(27)9-16)13-32-33-24(22)38-15-26(5-6-26)39-35(2)21-14-29-7-8-30-21/h3-4,7-10,13-14H,5-6,12,15H2,1-2H3,(H,31,36).

What are the key properties of N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-8-[[1-[methyl(pyrazin-2-yl)amino]sulfanylcyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxamide?

N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-8-[[1-[methyl(pyrazin-2-yl)amino]sulfanylcyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxamide has a molecular weight of 546.59 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-8-[[1-[methyl(pyrazin-2-yl)amino]sulfanylcyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxamide is sourced from PubChem (CID 169147210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).