6-[4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]-N-[1-(3-hydroxybenzoyl)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide

C29H28F2N6O3S — CID 146405236

About 6-[4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]-N-[1-(3-hydroxybenzoyl)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide

6-[4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]-N-[1-(3-hydroxybenzoyl)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 146405236) has the molecular formula C29H28F2N6O3S and a molecular weight of 578.65 g/mol. Its IUPAC name is 6-[4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]-N-[1-(3-hydroxybenzoyl)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]-N-[1-(3-hydroxybenzoyl)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 146405236
• Molecular Formula: C29H28F2N6O3S
• Molecular Weight: 578.65 g/mol
• Exact Mass: 578.19
• IUPAC Name: 6-[4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]-N-[1-(3-hydroxybenzoyl)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CSc1cc(F)cc(C2CC(F)CN2c2ccc3ncc(C(=O)NC4CCN(C(=O)c5cccc(O)c5)C4)n3n2)c1
• InChI: InChI=1S/C29H28F2N6O3S/c1-41-23-11-18(9-19(30)12-23)24-13-20(31)15-36(24)27-6-5-26-32-14-25(37(26)34-27)28(39)33-21-7-8-35(16-21)29(40)17-3-2-4-22(38)10-17/h2-6,9-12,14,20-21,24,38H,7-8,13,15-16H2,1H3,(H,33,39)
• InChIKey: SAFAHDLDKVPQBD-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 103.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.65
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]-N-[1-(3-hydroxybenzoyl)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 6-[4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]-N-[1-(3-hydroxybenzoyl)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 146405236) is 6-[4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]-N-[1-(3-hydroxybenzoyl)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 6-[4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]-N-[1-(3-hydroxybenzoyl)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 6-[4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]-N-[1-(3-hydroxybenzoyl)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide is CSc1cc(F)cc(C2CC(F)CN2c2ccc3ncc(C(=O)NC4CCN(C(=O)c5cccc(O)c5)C4)n3n2)c1.

What is the InChIKey of 6-[4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]-N-[1-(3-hydroxybenzoyl)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is SAFAHDLDKVPQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O3S/c1-41-23-11-18(9-19(30)12-23)24-13-20(31)15-36(24)27-6-5-26-32-14-25(37(26)34-27)28(39)33-21-7-8-35(16-21)29(40)17-3-2-4-22(38)10-17/h2-6,9-12,14,20-21,24,38H,7-8,13,15-16H2,1H3,(H,33,39).

What are the key properties of 6-[4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]-N-[1-(3-hydroxybenzoyl)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?

6-[4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]-N-[1-(3-hydroxybenzoyl)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 578.65 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]-N-[1-(3-hydroxybenzoyl)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 146405236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).