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

C29H25F5N8O — CID 90246253

IUPAC2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESO=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(CCC(F)(F)F)CC3)ccc2n1)c1ccnc(F)c1
InChIInChI=1S/C29H25F5N8O/c30-20-3-1-18(2-4-20)26-27(41(17-36-26)21-8-12-40(13-9-21)14-10-29(32,33)34)22-5-6-25-37-24(16-42(25)39-22)38-28(43)19-7-11-35-23(31)15-19/h1-7,11,15-17,21H,8-10,12-14H2,(H,38,43)
InChIKeyPFONAMGEFWUYAQ-UHFFFAOYSA-N
MW596.56 g/mol
LogP5.77
Rot. Bonds7

About 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropyl)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-(3,3,3-trifluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 90246253) has the molecular formula C29H25F5N8O and a molecular weight of 596.56 g/mol. Its IUPAC name is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropyl)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-(3,3,3-trifluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
PubChem CID90246253
Molecular FormulaC29H25F5N8O
Molecular Weight596.56 g/mol
Exact Mass596.21
IUPAC Name2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESO=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(CCC(F)(F)F)CC3)ccc2n1)c1ccnc(F)c1
InChIInChI=1S/C29H25F5N8O/c30-20-3-1-18(2-4-20)26-27(41(17-36-26)21-8-12-40(13-9-21)14-10-29(32,33)34)22-5-6-25-37-24(16-42(25)39-22)38-28(43)19-7-11-35-23(31)15-19/h1-7,11,15-17,21H,8-10,12-14H2,(H,38,43)
InChIKeyPFONAMGEFWUYAQ-UHFFFAOYSA-N
XLogP5.77
TPSA93.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.56
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropyl)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-(3,3,3-trifluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 90246253) is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropyl)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-(3,3,3-trifluoropropyl)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-(3,3,3-trifluoropropyl)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(CCC(F)(F)F)CC3)ccc2n1)c1ccnc(F)c1.
What is the InChIKey of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The InChIKey is PFONAMGEFWUYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F5N8O/c30-20-3-1-18(2-4-20)26-27(41(17-36-26)21-8-12-40(13-9-21)14-10-29(32,33)34)22-5-6-25-37-24(16-42(25)39-22)38-28(43)19-7-11-35-23(31)15-19/h1-7,11,15-17,21H,8-10,12-14H2,(H,38,43).
What are the key properties of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropyl)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-(3,3,3-trifluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 596.56 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 90246253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).