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

C29H30F2N6O2S — CID 146405275

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

6-[4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]-N-[1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 146405275) has the molecular formula C29H30F2N6O2S and a molecular weight of 564.66 g/mol. Its IUPAC name is 6-[4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]-N-[1-[(3-hydroxyphenyl)methyl]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-hydroxyphenyl)methyl]pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 146405275
• Molecular Formula: C29H30F2N6O2S
• Molecular Weight: 564.66 g/mol
• Exact Mass: 564.21
• IUPAC Name: 6-[4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]-N-[1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CSc1cc(F)cc(C2CC(F)CN2c2ccc3ncc(C(=O)NC4CCN(Cc5cccc(O)c5)C4)n3n2)c1
• InChI: InChI=1S/C29H30F2N6O2S/c1-40-24-11-19(10-20(30)12-24)25-13-21(31)16-36(25)28-6-5-27-32-14-26(37(27)34-28)29(39)33-22-7-8-35(17-22)15-18-3-2-4-23(38)9-18/h2-6,9-12,14,21-22,25,38H,7-8,13,15-17H2,1H3,(H,33,39)
• InChIKey: RMUMHRVMJKLHBO-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 86.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.66
LogP ≤ 5	4.59
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-hydroxyphenyl)methyl]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-hydroxyphenyl)methyl]pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 146405275) is 6-[4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]-N-[1-[(3-hydroxyphenyl)methyl]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-hydroxyphenyl)methyl]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-hydroxyphenyl)methyl]pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide is CSc1cc(F)cc(C2CC(F)CN2c2ccc3ncc(C(=O)NC4CCN(Cc5cccc(O)c5)C4)n3n2)c1.

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

The InChIKey is RMUMHRVMJKLHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O2S/c1-40-24-11-19(10-20(30)12-24)25-13-21(31)16-36(25)28-6-5-27-32-14-26(37(27)34-28)29(39)33-22-7-8-35(17-22)15-18-3-2-4-23(38)9-18/h2-6,9-12,14,21-22,25,38H,7-8,13,15-17H2,1H3,(H,33,39).

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

6-[4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]-N-[1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 564.66 g/mol, XLogP of 4.59, 7 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-hydroxyphenyl)methyl]pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 146405275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).