2-fluoro-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

C29H25F5N8O2 — CID 90246105

IUPAC2-fluoro-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)c1ccnc(F)c1
InChIInChI=1S/C29H25F5N8O2/c30-19-3-1-17(2-4-19)26-27(41(16-36-26)20-8-11-40(12-9-20)14-22(43)29(32,33)34)21-5-6-25-37-24(15-42(25)39-21)38-28(44)18-7-10-35-23(31)13-18/h1-7,10,13,15-16,20,22,43H,8-9,11-12,14H2,(H,38,44)/t22-/m1/s1
InChIKeyCIONXYRCHINVHO-JOCHJYFZSA-N
MW612.56 g/mol
LogP4.75
Rot. Bonds7

About 2-fluoro-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-fluoro-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 90246105) has the molecular formula C29H25F5N8O2 and a molecular weight of 612.56 g/mol. Its IUPAC name is 2-fluoro-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-fluoro-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 CID90246105
Molecular FormulaC29H25F5N8O2
Molecular Weight612.56 g/mol
Exact Mass612.20
IUPAC Name2-fluoro-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)c1ccnc(F)c1
InChIInChI=1S/C29H25F5N8O2/c30-19-3-1-17(2-4-19)26-27(41(16-36-26)20-8-11-40(12-9-20)14-22(43)29(32,33)34)21-5-6-25-37-24(15-42(25)39-21)38-28(44)18-7-10-35-23(31)13-18/h1-7,10,13,15-16,20,22,43H,8-9,11-12,14H2,(H,38,44)/t22-/m1/s1
InChIKeyCIONXYRCHINVHO-JOCHJYFZSA-N
XLogP4.75
TPSA113.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.56
LogP ≤ 54.75
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-fluoro-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-fluoro-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 90246105) is 2-fluoro-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-fluoro-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-fluoro-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)c1ccnc(F)c1.
What is the InChIKey of 2-fluoro-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 CIONXYRCHINVHO-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H25F5N8O2/c30-19-3-1-17(2-4-19)26-27(41(16-36-26)20-8-11-40(12-9-20)14-22(43)29(32,33)34)21-5-6-25-37-24(15-42(25)39-21)38-28(44)18-7-10-35-23(31)13-18/h1-7,10,13,15-16,20,22,43H,8-9,11-12,14H2,(H,38,44)/t22-/m1/s1.
What are the key properties of 2-fluoro-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-fluoro-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 612.56 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-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 90246105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).