[5-chloro-4-[4-[1-[2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]acetyl]pyrrolidin-3-yl]-3-fluorobenzenecarboximidoyl]-6-phenylpyridazin-3-yl]-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]azanium

C46H38Cl2F3N10O2+ — CID 145207759

About [5-chloro-4-[4-[1-[2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]acetyl]pyrrolidin-3-yl]-3-fluorobenzenecarboximidoyl]-6-phenylpyridazin-3-yl]-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]azanium

[5-chloro-4-[4-[1-[2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]acetyl]pyrrolidin-3-yl]-3-fluorobenzenecarboximidoyl]-6-phenylpyridazin-3-yl]-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]azanium (PubChem CID 145207759) has the molecular formula C46H38Cl2F3N10O2+ and a molecular weight of 890.78 g/mol. Its IUPAC name is [5-chloro-4-[4-[1-[2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]acetyl]pyrrolidin-3-yl]-3-fluorobenzenecarboximidoyl]-6-phenylpyridazin-3-yl]-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]azanium.

Molecular Properties

• Compound Name: [5-chloro-4-[4-[1-[2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]acetyl]pyrrolidin-3-yl]-3-fluorobenzenecarboximidoyl]-6-phenylpyridazin-3-yl]-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]azanium
• PubChem CID: 145207759
• Molecular Formula: C46H38Cl2F3N10O2+
• Molecular Weight: 890.78 g/mol
• Exact Mass: 889.25
• IUPAC Name: [5-chloro-4-[4-[1-[2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]acetyl]pyrrolidin-3-yl]-3-fluorobenzenecarboximidoyl]-6-phenylpyridazin-3-yl]-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]azanium
• SMILES: [H]/N=C(\c1ccc(C2CCN(C(=O)Cn3nc(-c4ccccc4)c4c(Cl)c(-c5cccc(F)c5)nnc43)C2)c(F)c1)c1c([NH2+]CC(=O)N2CC[C@@H](F)C2)nnc(-c2ccccc2)c1Cl
• InChI: InChI=1S/C46H37Cl2F3N10O2/c47-39-37(45(53-22-35(62)60-19-17-32(50)24-60)56-54-43(39)27-10-5-2-6-11-27)41(52)28-14-15-33(34(51)21-28)30-16-18-59(23-30)36(63)25-61-46-38(42(58-61)26-8-3-1-4-9-26)40(48)44(55-57-46)29-12-7-13-31(49)20-29/h1-15,20-21,30,32,52H,16-19,22-25H2,(H,53,56)/p+1/b52-41+/t30?,32-/m1/s1
• InChIKey: YNVJGTFSVKKXFS-YDYUNVAGSA-O
• XLogP: 7.40
• TPSA: 150.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.78
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-chloro-4-[4-[1-[2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]acetyl]pyrrolidin-3-yl]-3-fluorobenzenecarboximidoyl]-6-phenylpyridazin-3-yl]-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]azanium?

The IUPAC name of [5-chloro-4-[4-[1-[2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]acetyl]pyrrolidin-3-yl]-3-fluorobenzenecarboximidoyl]-6-phenylpyridazin-3-yl]-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]azanium (CID 145207759) is [5-chloro-4-[4-[1-[2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]acetyl]pyrrolidin-3-yl]-3-fluorobenzenecarboximidoyl]-6-phenylpyridazin-3-yl]-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]azanium.

What is the SMILES notation for [5-chloro-4-[4-[1-[2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]acetyl]pyrrolidin-3-yl]-3-fluorobenzenecarboximidoyl]-6-phenylpyridazin-3-yl]-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]azanium?

The canonical SMILES for [5-chloro-4-[4-[1-[2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]acetyl]pyrrolidin-3-yl]-3-fluorobenzenecarboximidoyl]-6-phenylpyridazin-3-yl]-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]azanium is [H]/N=C(\c1ccc(C2CCN(C(=O)Cn3nc(-c4ccccc4)c4c(Cl)c(-c5cccc(F)c5)nnc43)C2)c(F)c1)c1c([NH2+]CC(=O)N2CC[C@@H](F)C2)nnc(-c2ccccc2)c1Cl.

What is the InChIKey of [5-chloro-4-[4-[1-[2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]acetyl]pyrrolidin-3-yl]-3-fluorobenzenecarboximidoyl]-6-phenylpyridazin-3-yl]-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]azanium?

The InChIKey is YNVJGTFSVKKXFS-YDYUNVAGSA-O. The full InChI is InChI=1S/C46H37Cl2F3N10O2/c47-39-37(45(53-22-35(62)60-19-17-32(50)24-60)56-54-43(39)27-10-5-2-6-11-27)41(52)28-14-15-33(34(51)21-28)30-16-18-59(23-30)36(63)25-61-46-38(42(58-61)26-8-3-1-4-9-26)40(48)44(55-57-46)29-12-7-13-31(49)20-29/h1-15,20-21,30,32,52H,16-19,22-25H2,(H,53,56)/p+1/b52-41+/t30?,32-/m1/s1.

What are the key properties of [5-chloro-4-[4-[1-[2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]acetyl]pyrrolidin-3-yl]-3-fluorobenzenecarboximidoyl]-6-phenylpyridazin-3-yl]-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]azanium?

[5-chloro-4-[4-[1-[2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]acetyl]pyrrolidin-3-yl]-3-fluorobenzenecarboximidoyl]-6-phenylpyridazin-3-yl]-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]azanium has a molecular weight of 890.78 g/mol, XLogP of 7.40, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-4-[4-[1-[2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]acetyl]pyrrolidin-3-yl]-3-fluorobenzenecarboximidoyl]-6-phenylpyridazin-3-yl]-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]azanium is sourced from PubChem (CID 145207759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).