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

C23H26F2N6OS — CID 158893585

IUPAC6-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]-N-piperidin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide
SMILESCSc1cc(F)cc([C@H]2C[C@H](F)CN2c2ccc3ncc(C(=O)NC4CCNCC4)n3n2)c1
InChIInChI=1S/C23H26F2N6OS/c1-33-18-9-14(8-15(24)10-18)19-11-16(25)13-30(19)22-3-2-21-27-12-20(31(21)29-22)23(32)28-17-4-6-26-7-5-17/h2-3,8-10,12,16-17,19,26H,4-7,11,13H2,1H3,(H,28,32)/t16-,19+/m0/s1
InChIKeyJENXUBHWPHFTFY-QFBILLFUSA-N
MW472.57 g/mol
LogP3.36
Rot. Bonds5

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

6-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]-N-piperidin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 158893585) has the molecular formula C23H26F2N6OS and a molecular weight of 472.57 g/mol. Its IUPAC name is 6-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]-N-piperidin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]-N-piperidin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID158893585
Molecular FormulaC23H26F2N6OS
Molecular Weight472.57 g/mol
Exact Mass472.19
IUPAC Name6-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]-N-piperidin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide
SMILESCSc1cc(F)cc([C@H]2C[C@H](F)CN2c2ccc3ncc(C(=O)NC4CCNCC4)n3n2)c1
InChIInChI=1S/C23H26F2N6OS/c1-33-18-9-14(8-15(24)10-18)19-11-16(25)13-30(19)22-3-2-21-27-12-20(31(21)29-22)23(32)28-17-4-6-26-7-5-17/h2-3,8-10,12,16-17,19,26H,4-7,11,13H2,1H3,(H,28,32)/t16-,19+/m0/s1
InChIKeyJENXUBHWPHFTFY-QFBILLFUSA-N
XLogP3.36
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]-N-piperidin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide with MolForge

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Related Compounds

N-[(3S)-1-benzylpyrrolidin-3-yl]-6-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 174107893
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
6-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]-N-[(3S)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 146405269
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
methyl 3-[[(3S)-3-[[6-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrrolidin-1-yl]methyl]benzoate
CID 146405256
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
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
6-[(4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 66694368
N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 166846190
N-(5-fluoro-3-pyridinyl)-6-(2-methylpyrrolidin-1-yl)imidazo[1,2-b]pyridazine-3-carboxamide
CID 123594424
N-cyano-N'-cyclohexyl-6-[4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboximidamide
CID 146303230
6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl chloride
CID 86663106

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]-N-piperidin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 6-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]-N-piperidin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide (CID 158893585) is 6-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]-N-piperidin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]-N-piperidin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 6-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]-N-piperidin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide is CSc1cc(F)cc([C@H]2C[C@H](F)CN2c2ccc3ncc(C(=O)NC4CCNCC4)n3n2)c1.
What is the InChIKey of 6-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]-N-piperidin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is JENXUBHWPHFTFY-QFBILLFUSA-N. The full InChI is InChI=1S/C23H26F2N6OS/c1-33-18-9-14(8-15(24)10-18)19-11-16(25)13-30(19)22-3-2-21-27-12-20(31(21)29-22)23(32)28-17-4-6-26-7-5-17/h2-3,8-10,12,16-17,19,26H,4-7,11,13H2,1H3,(H,28,32)/t16-,19+/m0/s1.
What are the key properties of 6-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]-N-piperidin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide?
6-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]-N-piperidin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 472.57 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidin-1-yl]-N-piperidin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 158893585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).