methyl 3-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate

C26H18ClF2N7O2 — CID 146661725

About methyl 3-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate

methyl 3-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate (PubChem CID 146661725) has the molecular formula C26H18ClF2N7O2 and a molecular weight of 533.93 g/mol. Its IUPAC name is methyl 3-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
• PubChem CID: 146661725
• Molecular Formula: C26H18ClF2N7O2
• Molecular Weight: 533.93 g/mol
• Exact Mass: 533.12
• IUPAC Name: methyl 3-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
• SMILES: COC(=O)N1CCc2nnc(-c3cnc4ccc(-c5cn[nH]c5-c5cc(Cl)c(F)cc5F)nc4c3)cc2C1
• InChI: InChI=1S/C26H18ClF2N7O2/c1-38-26(37)36-5-4-20-14(12-36)7-23(34-33-20)13-6-24-22(30-10-13)3-2-21(32-24)16-11-31-35-25(16)15-8-17(27)19(29)9-18(15)28/h2-3,6-11H,4-5,12H2,1H3,(H,31,35)
• InChIKey: IMJKBELWWVGRSW-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 109.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.93
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate?

The IUPAC name of methyl 3-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate (CID 146661725) is methyl 3-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate.

What is the SMILES notation for methyl 3-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate?

The canonical SMILES for methyl 3-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate is COC(=O)N1CCc2nnc(-c3cnc4ccc(-c5cn[nH]c5-c5cc(Cl)c(F)cc5F)nc4c3)cc2C1.

What is the InChIKey of methyl 3-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate?

The InChIKey is IMJKBELWWVGRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF2N7O2/c1-38-26(37)36-5-4-20-14(12-36)7-23(34-33-20)13-6-24-22(30-10-13)3-2-21(32-24)16-11-31-35-25(16)15-8-17(27)19(29)9-18(15)28/h2-3,6-11H,4-5,12H2,1H3,(H,31,35).

What are the key properties of methyl 3-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate?

methyl 3-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate has a molecular weight of 533.93 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate is sourced from PubChem (CID 146661725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).