4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-propyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide

C24H23ClFN5O2 — CID 143506950

About 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-propyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide

4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-propyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide (PubChem CID 143506950) has the molecular formula C24H23ClFN5O2 and a molecular weight of 467.93 g/mol. Its IUPAC name is 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-propyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-propyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide
• PubChem CID: 143506950
• Molecular Formula: C24H23ClFN5O2
• Molecular Weight: 467.93 g/mol
• Exact Mass: 467.15
• IUPAC Name: 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-propyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide
• SMILES: CCCNC(=O)c1[nH]c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1C
• InChI: InChI=1S/C24H23ClFN5O2/c1-3-9-27-24(32)22-14(2)21-19(30-22)12-28-31-23(21)29-17-7-8-20(18(25)11-17)33-13-15-5-4-6-16(26)10-15/h4-8,10-12,30H,3,9,13H2,1-2H3,(H,27,32)(H,29,31)
• InChIKey: FUAYIUZIGMQOBX-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 91.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.93
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-propyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide?

The IUPAC name of 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-propyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide (CID 143506950) is 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-propyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide.

What is the SMILES notation for 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-propyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide?

The canonical SMILES for 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-propyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide is CCCNC(=O)c1[nH]c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1C.

What is the InChIKey of 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-propyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide?

The InChIKey is FUAYIUZIGMQOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O2/c1-3-9-27-24(32)22-14(2)21-19(30-22)12-28-31-23(21)29-17-7-8-20(18(25)11-17)33-13-15-5-4-6-16(26)10-15/h4-8,10-12,30H,3,9,13H2,1-2H3,(H,27,32)(H,29,31).

What are the key properties of 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-propyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide?

4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-propyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide has a molecular weight of 467.93 g/mol, XLogP of 5.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-propyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide is sourced from PubChem (CID 143506950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).