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

C25H31FN6O3S — CID 56942156

IUPAC6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-propan-2-ylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCC(C)S(=O)(=O)N1CCC(NC(=O)c2cnc3ccc(N4CCC[C@@H]4c4cccc(F)c4)nn23)CC1
InChIInChI=1S/C25H31FN6O3S/c1-17(2)36(34,35)30-13-10-20(11-14-30)28-25(33)22-16-27-23-8-9-24(29-32(22)23)31-12-4-7-21(31)18-5-3-6-19(26)15-18/h3,5-6,8-9,15-17,20-21H,4,7,10-14H2,1-2H3,(H,28,33)/t21-/m1/s1
InChIKeyGWYOGUMJCOMGOE-OAQYLSRUSA-N
MW514.63 g/mol
LogP3.14
Rot. Bonds6

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

6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-propan-2-ylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 56942156) has the molecular formula C25H31FN6O3S and a molecular weight of 514.63 g/mol. Its IUPAC name is 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-propan-2-ylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-propan-2-ylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID56942156
Molecular FormulaC25H31FN6O3S
Molecular Weight514.63 g/mol
Exact Mass514.22
IUPAC Name6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-propan-2-ylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCC(C)S(=O)(=O)N1CCC(NC(=O)c2cnc3ccc(N4CCC[C@@H]4c4cccc(F)c4)nn23)CC1
InChIInChI=1S/C25H31FN6O3S/c1-17(2)36(34,35)30-13-10-20(11-14-30)28-25(33)22-16-27-23-8-9-24(29-32(22)23)31-12-4-7-21(31)18-5-3-6-19(26)15-18/h3,5-6,8-9,15-17,20-21H,4,7,10-14H2,1-2H3,(H,28,33)/t21-/m1/s1
InChIKeyGWYOGUMJCOMGOE-OAQYLSRUSA-N
XLogP3.14
TPSA99.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 53.14
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-(1-propan-2-ylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-propan-2-ylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazine-3-carboxamide (CID 56942156) is 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-propan-2-ylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-propan-2-ylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-propan-2-ylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazine-3-carboxamide is CC(C)S(=O)(=O)N1CCC(NC(=O)c2cnc3ccc(N4CCC[C@@H]4c4cccc(F)c4)nn23)CC1.
What is the InChIKey of 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-propan-2-ylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is GWYOGUMJCOMGOE-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H31FN6O3S/c1-17(2)36(34,35)30-13-10-20(11-14-30)28-25(33)22-16-27-23-8-9-24(29-32(22)23)31-12-4-7-21(31)18-5-3-6-19(26)15-18/h3,5-6,8-9,15-17,20-21H,4,7,10-14H2,1-2H3,(H,28,33)/t21-/m1/s1.
What are the key properties of 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-propan-2-ylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazine-3-carboxamide?
6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-propan-2-ylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 514.63 g/mol, XLogP of 3.14, 6 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-(1-propan-2-ylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 56942156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).