N-[6-[3-(1-cyclopropylsulfonylpiperidin-4-yl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide

C29H26F2N8O3S — CID 118538644

IUPACN-[6-[3-(1-cyclopropylsulfonylpiperidin-4-yl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
SMILESO=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(S(=O)(=O)C4CC4)CC3)ccc2n1)c1ccnc(F)c1
InChIInChI=1S/C29H26F2N8O3S/c30-20-3-1-18(2-4-20)27-28(38(17-33-27)21-10-13-37(14-11-21)43(41,42)22-5-6-22)23-7-8-26-34-25(16-39(26)36-23)35-29(40)19-9-12-32-24(31)15-19/h1-4,7-9,12,15-17,21-22H,5-6,10-11,13-14H2,(H,35,40)
InChIKeyYMXGUYCTSPTRBJ-UHFFFAOYSA-N
MW604.64 g/mol
LogP4.31
Rot. Bonds7

About N-[6-[3-(1-cyclopropylsulfonylpiperidin-4-yl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide

N-[6-[3-(1-cyclopropylsulfonylpiperidin-4-yl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide (PubChem CID 118538644) has the molecular formula C29H26F2N8O3S and a molecular weight of 604.64 g/mol. Its IUPAC name is N-[6-[3-(1-cyclopropylsulfonylpiperidin-4-yl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[6-[3-(1-cyclopropylsulfonylpiperidin-4-yl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
PubChem CID118538644
Molecular FormulaC29H26F2N8O3S
Molecular Weight604.64 g/mol
Exact Mass604.18
IUPAC NameN-[6-[3-(1-cyclopropylsulfonylpiperidin-4-yl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
SMILESO=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(S(=O)(=O)C4CC4)CC3)ccc2n1)c1ccnc(F)c1
InChIInChI=1S/C29H26F2N8O3S/c30-20-3-1-18(2-4-20)27-28(38(17-33-27)21-10-13-37(14-11-21)43(41,42)22-5-6-22)23-7-8-26-34-25(16-39(26)36-23)35-29(40)19-9-12-32-24(31)15-19/h1-4,7-9,12,15-17,21-22H,5-6,10-11,13-14H2,(H,35,40)
InChIKeyYMXGUYCTSPTRBJ-UHFFFAOYSA-N
XLogP4.31
TPSA127.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.64
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[6-[3-(1-cyclopropylsulfonylpiperidin-4-yl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide with MolForge

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Related Compounds

US10774086, Example 7
CID 134551551
US10774086, Example 9
CID 134551591
US10774086, Example 12
CID 134551927
US10774086, Example 30
CID 134551973
N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methyl-1-oxidopyridin-1-ium-4-carboxamide
CID 137348940
Imidazo[1,2-b]pyridazine derivative 7
CID 46182706
N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyridine-3-carboxamide
CID 11524665
N-{4-[2-(4-Fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl}-2-methylisonicotinamide
CID 11546637
N-{4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl}isonicotinamide
CID 11690379
N-{4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl}-6-methylnicotinamide
CID 11711836
2,6-difluoro-3-(propylsulfonylamino)-N-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-6-yl)benzamide
CID 50995160
N-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide
CID 50997677

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(1-cyclopropylsulfonylpiperidin-4-yl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?
The IUPAC name of N-[6-[3-(1-cyclopropylsulfonylpiperidin-4-yl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide (CID 118538644) is N-[6-[3-(1-cyclopropylsulfonylpiperidin-4-yl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide.
What is the SMILES notation for N-[6-[3-(1-cyclopropylsulfonylpiperidin-4-yl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?
The canonical SMILES for N-[6-[3-(1-cyclopropylsulfonylpiperidin-4-yl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide is O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(S(=O)(=O)C4CC4)CC3)ccc2n1)c1ccnc(F)c1.
What is the InChIKey of N-[6-[3-(1-cyclopropylsulfonylpiperidin-4-yl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?
The InChIKey is YMXGUYCTSPTRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N8O3S/c30-20-3-1-18(2-4-20)27-28(38(17-33-27)21-10-13-37(14-11-21)43(41,42)22-5-6-22)23-7-8-26-34-25(16-39(26)36-23)35-29(40)19-9-12-32-24(31)15-19/h1-4,7-9,12,15-17,21-22H,5-6,10-11,13-14H2,(H,35,40).
What are the key properties of N-[6-[3-(1-cyclopropylsulfonylpiperidin-4-yl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?
N-[6-[3-(1-cyclopropylsulfonylpiperidin-4-yl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide has a molecular weight of 604.64 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(1-cyclopropylsulfonylpiperidin-4-yl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide is sourced from PubChem (CID 118538644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).