2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3-fluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide

C29H26F4N8O — CID 90241320

IUPAC2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3-fluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESO=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(CCCF)CC3)ccc2n1)c1cc(F)nc(F)c1
InChIInChI=1S/C29H26F4N8O/c30-10-1-11-39-12-8-21(9-13-39)40-17-34-27(18-2-4-20(31)5-3-18)28(40)22-6-7-26-36-25(16-41(26)38-22)37-29(42)19-14-23(32)35-24(33)15-19/h2-7,14-17,21H,1,8-13H2,(H,37,42)
InChIKeySKYBUHDWKCHLTR-UHFFFAOYSA-N
MW578.57 g/mol
LogP5.32
Rot. Bonds8

About 2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3-fluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide

2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3-fluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 90241320) has the molecular formula C29H26F4N8O and a molecular weight of 578.57 g/mol. Its IUPAC name is 2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3-fluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3-fluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
PubChem CID90241320
Molecular FormulaC29H26F4N8O
Molecular Weight578.57 g/mol
Exact Mass578.22
IUPAC Name2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3-fluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESO=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(CCCF)CC3)ccc2n1)c1cc(F)nc(F)c1
InChIInChI=1S/C29H26F4N8O/c30-10-1-11-39-12-8-21(9-13-39)40-17-34-27(18-2-4-20(31)5-3-18)28(40)22-6-7-26-36-25(16-41(26)38-22)37-29(42)19-14-23(32)35-24(33)15-19/h2-7,14-17,21H,1,8-13H2,(H,37,42)
InChIKeySKYBUHDWKCHLTR-UHFFFAOYSA-N
XLogP5.32
TPSA93.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.57
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3-fluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The IUPAC name of 2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3-fluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 90241320) is 2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3-fluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3-fluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The canonical SMILES for 2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3-fluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(CCCF)CC3)ccc2n1)c1cc(F)nc(F)c1.
What is the InChIKey of 2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3-fluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The InChIKey is SKYBUHDWKCHLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N8O/c30-10-1-11-39-12-8-21(9-13-39)40-17-34-27(18-2-4-20(31)5-3-18)28(40)22-6-7-26-36-25(16-41(26)38-22)37-29(42)19-14-23(32)35-24(33)15-19/h2-7,14-17,21H,1,8-13H2,(H,37,42).
What are the key properties of 2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3-fluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3-fluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 578.57 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3-fluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 90241320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).