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

C29H24F6N8O2 — CID 90246258

IUPAC2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESO=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(C[C@@H](O)C(F)(F)F)CC3)ccc2n1)c1cc(F)nc(F)c1
InChIInChI=1S/C29H24F6N8O2/c30-18-3-1-16(2-4-18)26-27(42(15-36-26)19-7-9-41(10-8-19)13-21(44)29(33,34)35)20-5-6-25-38-24(14-43(25)40-20)39-28(45)17-11-22(31)37-23(32)12-17/h1-6,11-12,14-15,19,21,44H,7-10,13H2,(H,39,45)/t21-/m1/s1
InChIKeyZQFCYXGWCWXHJB-OAQYLSRUSA-N
MW630.55 g/mol
LogP4.88
Rot. Bonds7

About 2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]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-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 90246258) has the molecular formula C29H24F6N8O2 and a molecular weight of 630.55 g/mol. Its IUPAC name is 2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]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-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
PubChem CID90246258
Molecular FormulaC29H24F6N8O2
Molecular Weight630.55 g/mol
Exact Mass630.19
IUPAC Name2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESO=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(C[C@@H](O)C(F)(F)F)CC3)ccc2n1)c1cc(F)nc(F)c1
InChIInChI=1S/C29H24F6N8O2/c30-18-3-1-16(2-4-18)26-27(42(15-36-26)19-7-9-41(10-8-19)13-21(44)29(33,34)35)20-5-6-25-38-24(14-43(25)40-20)39-28(45)17-11-22(31)37-23(32)12-17/h1-6,11-12,14-15,19,21,44H,7-10,13H2,(H,39,45)/t21-/m1/s1
InChIKeyZQFCYXGWCWXHJB-OAQYLSRUSA-N
XLogP4.88
TPSA113.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.55
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]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-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 90246258) is 2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]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-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]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-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]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(C[C@@H](O)C(F)(F)F)CC3)ccc2n1)c1cc(F)nc(F)c1.
What is the InChIKey of 2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The InChIKey is ZQFCYXGWCWXHJB-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H24F6N8O2/c30-18-3-1-16(2-4-18)26-27(42(15-36-26)19-7-9-41(10-8-19)13-21(44)29(33,34)35)20-5-6-25-38-24(14-43(25)40-20)39-28(45)17-11-22(31)37-23(32)12-17/h1-6,11-12,14-15,19,21,44H,7-10,13H2,(H,39,45)/t21-/m1/s1.
What are the key properties of 2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]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-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 630.55 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 90246258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).