N-(1-ethylsulfonylpiperidin-4-yl)-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide

C24H29FN6O3S — CID 56942018

IUPACN-(1-ethylsulfonylpiperidin-4-yl)-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC(NC(=O)c2cnc3ccc(N4CCC[C@@H]4c4cccc(F)c4)nn23)CC1
InChIInChI=1S/C24H29FN6O3S/c1-2-35(33,34)29-13-10-19(11-14-29)27-24(32)21-16-26-22-8-9-23(28-31(21)22)30-12-4-7-20(30)17-5-3-6-18(25)15-17/h3,5-6,8-9,15-16,19-20H,2,4,7,10-14H2,1H3,(H,27,32)/t20-/m1/s1
InChIKeyIZQJPLFPUIUEBE-HXUWFJFHSA-N
MW500.60 g/mol
LogP2.75
Rot. Bonds6

About N-(1-ethylsulfonylpiperidin-4-yl)-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide

N-(1-ethylsulfonylpiperidin-4-yl)-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 56942018) has the molecular formula C24H29FN6O3S and a molecular weight of 500.60 g/mol. Its IUPAC name is N-(1-ethylsulfonylpiperidin-4-yl)-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(1-ethylsulfonylpiperidin-4-yl)-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID56942018
Molecular FormulaC24H29FN6O3S
Molecular Weight500.60 g/mol
Exact Mass500.20
IUPAC NameN-(1-ethylsulfonylpiperidin-4-yl)-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC(NC(=O)c2cnc3ccc(N4CCC[C@@H]4c4cccc(F)c4)nn23)CC1
InChIInChI=1S/C24H29FN6O3S/c1-2-35(33,34)29-13-10-19(11-14-29)27-24(32)21-16-26-22-8-9-23(28-31(21)22)30-12-4-7-20(30)17-5-3-6-18(25)15-17/h3,5-6,8-9,15-16,19-20H,2,4,7,10-14H2,1H3,(H,27,32)/t20-/m1/s1
InChIKeyIZQJPLFPUIUEBE-HXUWFJFHSA-N
XLogP2.75
TPSA99.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
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 N-(1-ethylsulfonylpiperidin-4-yl)-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of N-(1-ethylsulfonylpiperidin-4-yl)-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 56942018) is N-(1-ethylsulfonylpiperidin-4-yl)-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for N-(1-ethylsulfonylpiperidin-4-yl)-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for N-(1-ethylsulfonylpiperidin-4-yl)-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide is CCS(=O)(=O)N1CCC(NC(=O)c2cnc3ccc(N4CCC[C@@H]4c4cccc(F)c4)nn23)CC1.
What is the InChIKey of N-(1-ethylsulfonylpiperidin-4-yl)-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is IZQJPLFPUIUEBE-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H29FN6O3S/c1-2-35(33,34)29-13-10-19(11-14-29)27-24(32)21-16-26-22-8-9-23(28-31(21)22)30-12-4-7-20(30)17-5-3-6-18(25)15-17/h3,5-6,8-9,15-16,19-20H,2,4,7,10-14H2,1H3,(H,27,32)/t20-/m1/s1.
What are the key properties of N-(1-ethylsulfonylpiperidin-4-yl)-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
N-(1-ethylsulfonylpiperidin-4-yl)-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 500.60 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylsulfonylpiperidin-4-yl)-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 56942018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).