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

C30H32F2N6O2S — CID 146405330

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

6-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 146405330) has the molecular formula C30H32F2N6O2S and a molecular weight of 578.69 g/mol. Its IUPAC name is 6-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 146405330
• Molecular Formula: C30H32F2N6O2S
• Molecular Weight: 578.69 g/mol
• Exact Mass: 578.23
• IUPAC Name: 6-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CSc1ccc(F)cc1[C@H]1C[C@H](F)CN1c1ccc2ncc(C(=O)NC3CCN(Cc4cccc(O)c4)CC3)n2n1
• InChI: InChI=1S/C30H32F2N6O2S/c1-41-27-6-5-20(31)14-24(27)25-15-21(32)18-37(25)29-8-7-28-33-16-26(38(28)35-29)30(40)34-22-9-11-36(12-10-22)17-19-3-2-4-23(39)13-19/h2-8,13-14,16,21-22,25,39H,9-12,15,17-18H2,1H3,(H,34,40)/t21-,25+/m0/s1
• InChIKey: FBMBRUHWKPQTFW-SQJMNOBHSA-N
• XLogP: 4.98
• TPSA: 86.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.69
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 146405330) is 6-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide.

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

The canonical SMILES for 6-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide is CSc1ccc(F)cc1[C@H]1C[C@H](F)CN1c1ccc2ncc(C(=O)NC3CCN(Cc4cccc(O)c4)CC3)n2n1.

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

The InChIKey is FBMBRUHWKPQTFW-SQJMNOBHSA-N. The full InChI is InChI=1S/C30H32F2N6O2S/c1-41-27-6-5-20(31)14-24(27)25-15-21(32)18-37(25)29-8-7-28-33-16-26(38(28)35-29)30(40)34-22-9-11-36(12-10-22)17-19-3-2-4-23(39)13-19/h2-8,13-14,16,21-22,25,39H,9-12,15,17-18H2,1H3,(H,34,40)/t21-,25+/m0/s1.

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

6-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 578.69 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 146405330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).