6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-[(3S)-1-propylsulfonylpyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide

C24H29FN6O3S — CID 66688923

IUPAC6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-[(3S)-1-propylsulfonylpyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCCCS(=O)(=O)N1CC[C@H](NC(=O)c2cnc3ccc(N4CCC[C@@H]4c4cccc(F)c4)nn23)C1
InChIInChI=1S/C24H29FN6O3S/c1-2-13-35(33,34)29-12-10-19(16-29)27-24(32)21-15-26-22-8-9-23(28-31(21)22)30-11-4-7-20(30)17-5-3-6-18(25)14-17/h3,5-6,8-9,14-15,19-20H,2,4,7,10-13,16H2,1H3,(H,27,32)/t19-,20+/m0/s1
InChIKeyLBCSHLJJQHHFLO-VQTJNVASSA-N
MW500.60 g/mol
LogP2.75
Rot. Bonds7

About 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-[(3S)-1-propylsulfonylpyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide

6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-[(3S)-1-propylsulfonylpyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 66688923) has the molecular formula C24H29FN6O3S and a molecular weight of 500.60 g/mol. Its IUPAC name is 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-[(3S)-1-propylsulfonylpyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-[(3S)-1-propylsulfonylpyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID66688923
Molecular FormulaC24H29FN6O3S
Molecular Weight500.60 g/mol
Exact Mass500.20
IUPAC Name6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-[(3S)-1-propylsulfonylpyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCCCS(=O)(=O)N1CC[C@H](NC(=O)c2cnc3ccc(N4CCC[C@@H]4c4cccc(F)c4)nn23)C1
InChIInChI=1S/C24H29FN6O3S/c1-2-13-35(33,34)29-12-10-19(16-29)27-24(32)21-15-26-22-8-9-23(28-31(21)22)30-11-4-7-20(30)17-5-3-6-18(25)14-17/h3,5-6,8-9,14-15,19-20H,2,4,7,10-13,16H2,1H3,(H,27,32)/t19-,20+/m0/s1
InChIKeyLBCSHLJJQHHFLO-VQTJNVASSA-N
XLogP2.75
TPSA99.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-[(3S)-1-propylsulfonylpyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-[(3S)-1-propylsulfonylpyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 66688923) is 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-[(3S)-1-propylsulfonylpyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-[(3S)-1-propylsulfonylpyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-[(3S)-1-propylsulfonylpyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide is CCCS(=O)(=O)N1CC[C@H](NC(=O)c2cnc3ccc(N4CCC[C@@H]4c4cccc(F)c4)nn23)C1.
What is the InChIKey of 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-[(3S)-1-propylsulfonylpyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is LBCSHLJJQHHFLO-VQTJNVASSA-N. The full InChI is InChI=1S/C24H29FN6O3S/c1-2-13-35(33,34)29-12-10-19(16-29)27-24(32)21-15-26-22-8-9-23(28-31(21)22)30-11-4-7-20(30)17-5-3-6-18(25)14-17/h3,5-6,8-9,14-15,19-20H,2,4,7,10-13,16H2,1H3,(H,27,32)/t19-,20+/m0/s1.
What are the key properties of 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-[(3S)-1-propylsulfonylpyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-[(3S)-1-propylsulfonylpyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 500.60 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-[(3S)-1-propylsulfonylpyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 66688923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).