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

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

6-[(2R,4S)-4-fluoro-2-(3-fluoro-5-sulfanylphenyl)pyrrolidin-1-yl]-N-[(3S)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 146415944) has the molecular formula C28H28F2N6O2S and a molecular weight of 550.64 g/mol. Its IUPAC name is 6-[(2R,4S)-4-fluoro-2-(3-fluoro-5-sulfanylphenyl)pyrrolidin-1-yl]-N-[(3S)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name	6-[(2R,4S)-4-fluoro-2-(3-fluoro-5-sulfanylphenyl)pyrrolidin-1-yl]-N-[(3S)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID	146415944
Molecular Formula	C28H28F2N6O2S
Molecular Weight	550.64 g/mol
Exact Mass	550.20
IUPAC Name	6-[(2R,4S)-4-fluoro-2-(3-fluoro-5-sulfanylphenyl)pyrrolidin-1-yl]-N-[(3S)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILES	O=C(N[C@H]1CCN(Cc2cccc(O)c2)C1)c1cnc2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)cc(S)c3)nn12
InChI	InChI=1S/C28H28F2N6O2S/c29-19-9-18(10-23(39)11-19)24-12-20(30)15-35(24)27-5-4-26-31-13-25(36(26)33-27)28(38)32-21-6-7-34(16-21)14-17-2-1-3-22(37)8-17/h1-5,8-11,13,20-21,24,37,39H,6-7,12,14-16H2,(H,32,38)/t20-,21-,24+/m0/s1
InChIKey	SLPPVFFECMQHKI-AWRGLXIESA-N
XLogP	4.16
TPSA	86.00 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 6-[(2R,4S)-4-fluoro-2-(3-fluoro-5-sulfanylphenyl)pyrrolidin-1-yl]-N-[(3S)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 146415944) is 6-[(2R,4S)-4-fluoro-2-(3-fluoro-5-sulfanylphenyl)pyrrolidin-1-yl]-N-[(3S)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide.

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

The canonical SMILES for 6-[(2R,4S)-4-fluoro-2-(3-fluoro-5-sulfanylphenyl)pyrrolidin-1-yl]-N-[(3S)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide is O=C(N[C@H]1CCN(Cc2cccc(O)c2)C1)c1cnc2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)cc(S)c3)nn12.

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

The InChIKey is SLPPVFFECMQHKI-AWRGLXIESA-N. The full InChI is InChI=1S/C28H28F2N6O2S/c29-19-9-18(10-23(39)11-19)24-12-20(30)15-35(24)27-5-4-26-31-13-25(36(26)33-27)28(38)32-21-6-7-34(16-21)14-17-2-1-3-22(37)8-17/h1-5,8-11,13,20-21,24,37,39H,6-7,12,14-16H2,(H,32,38)/t20-,21-,24+/m0/s1.

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

6-[(2R,4S)-4-fluoro-2-(3-fluoro-5-sulfanylphenyl)pyrrolidin-1-yl]-N-[(3S)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 550.64 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R,4S)-4-fluoro-2-(3-fluoro-5-sulfanylphenyl)pyrrolidin-1-yl]-N-[(3S)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 146415944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).