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

C29H30F2N6OS — CID 174107893

IUPACN-[(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
SMILESCSc1cc(F)cc([C@H]2C[C@H](F)CN2c2ccc3ncc(C(=O)N[C@H]4CCN(Cc5ccccc5)C4)n3n2)c1
InChIInChI=1S/C29H30F2N6OS/c1-39-24-12-20(11-21(30)13-24)25-14-22(31)17-36(25)28-8-7-27-32-15-26(37(27)34-28)29(38)33-23-9-10-35(18-23)16-19-5-3-2-4-6-19/h2-8,11-13,15,22-23,25H,9-10,14,16-18H2,1H3,(H,33,38)/t22-,23-,25+/m0/s1
InChIKeyAQSWVZROKCJAMZ-SONWIMMPSA-N
MW548.66 g/mol
LogP4.88
Rot. Bonds7

About 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

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 (PubChem CID 174107893) has the molecular formula C29H30F2N6OS and a molecular weight of 548.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID174107893
Molecular FormulaC29H30F2N6OS
Molecular Weight548.66 g/mol
Exact Mass548.22
IUPAC NameN-[(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
SMILESCSc1cc(F)cc([C@H]2C[C@H](F)CN2c2ccc3ncc(C(=O)N[C@H]4CCN(Cc5ccccc5)C4)n3n2)c1
InChIInChI=1S/C29H30F2N6OS/c1-39-24-12-20(11-21(30)13-24)25-14-22(31)17-36(25)28-8-7-27-32-15-26(37(27)34-28)29(38)33-23-9-10-35(18-23)16-19-5-3-2-4-6-19/h2-8,11-13,15,22-23,25H,9-10,14,16-18H2,1H3,(H,33,38)/t22-,23-,25+/m0/s1
InChIKeyAQSWVZROKCJAMZ-SONWIMMPSA-N
XLogP4.88
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.66
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[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-(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
3-fluorobenzenethiol;6-(3-fluoropyrrolidin-1-yl)-N-[1-[(3-hydroxyphenyl)methyl]azetidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 156808317
6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl chloride
CID 86663106
N-(1-benzylpyrrolidin-3-yl)-2-bromo-5-fluorobenzamide
CID 18156414
N-(1-benzylpyrrolidin-3-yl)-5-methylsulfanylthiophene-2-carboxamide
CID 3811032
6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid
CID 66684546

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSc1cc(F)cc([C@H]2C[C@H](F)CN2c2ccc3ncc(C(=O)N[C@H]4CCN(Cc5ccccc5)C4)n3n2)c1.
What is the InChIKey of 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?
The InChIKey is AQSWVZROKCJAMZ-SONWIMMPSA-N. The full InChI is InChI=1S/C29H30F2N6OS/c1-39-24-12-20(11-21(30)13-24)25-14-22(31)17-36(25)28-8-7-27-32-15-26(37(27)34-28)29(38)33-23-9-10-35(18-23)16-19-5-3-2-4-6-19/h2-8,11-13,15,22-23,25H,9-10,14,16-18H2,1H3,(H,33,38)/t22-,23-,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 548.66 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174107893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).