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

C30H25F5N8O2 — CID 118538714

IUPAC2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(4,4,4-trifluorobutanoyl)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(=O)CCC(F)(F)F)CC3)ccc2n1)c1ccnc(F)c1
InChIInChI=1S/C30H25F5N8O2/c31-20-3-1-18(2-4-20)27-28(42(17-37-27)21-9-13-41(14-10-21)26(44)7-11-30(33,34)35)22-5-6-25-38-24(16-43(25)40-22)39-29(45)19-8-12-36-23(32)15-19/h1-6,8,12,15-17,21H,7,9-11,13-14H2,(H,39,45)
InChIKeyCYYNWBFTTDVTRM-UHFFFAOYSA-N
MW624.57 g/mol
LogP5.69
Rot. Bonds7

About 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(4,4,4-trifluorobutanoyl)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-(4,4,4-trifluorobutanoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 118538714) has the molecular formula C30H25F5N8O2 and a molecular weight of 624.57 g/mol. Its IUPAC name is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(4,4,4-trifluorobutanoyl)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-(4,4,4-trifluorobutanoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
PubChem CID118538714
Molecular FormulaC30H25F5N8O2
Molecular Weight624.57 g/mol
Exact Mass624.20
IUPAC Name2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(4,4,4-trifluorobutanoyl)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(=O)CCC(F)(F)F)CC3)ccc2n1)c1ccnc(F)c1
InChIInChI=1S/C30H25F5N8O2/c31-20-3-1-18(2-4-20)27-28(42(17-37-27)21-9-13-41(14-10-21)26(44)7-11-30(33,34)35)22-5-6-25-38-24(16-43(25)40-22)39-29(45)19-8-12-36-23(32)15-19/h1-6,8,12,15-17,21H,7,9-11,13-14H2,(H,39,45)
InChIKeyCYYNWBFTTDVTRM-UHFFFAOYSA-N
XLogP5.69
TPSA110.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.57
LogP ≤ 55.69
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-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(4,4,4-trifluorobutanoyl)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-(4,4,4-trifluorobutanoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 118538714) is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(4,4,4-trifluorobutanoyl)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-(4,4,4-trifluorobutanoyl)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-(4,4,4-trifluorobutanoyl)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(=O)CCC(F)(F)F)CC3)ccc2n1)c1ccnc(F)c1.
What is the InChIKey of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The InChIKey is CYYNWBFTTDVTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F5N8O2/c31-20-3-1-18(2-4-20)27-28(42(17-37-27)21-9-13-41(14-10-21)26(44)7-11-30(33,34)35)22-5-6-25-38-24(16-43(25)40-22)39-29(45)19-8-12-36-23(32)15-19/h1-6,8,12,15-17,21H,7,9-11,13-14H2,(H,39,45).
What are the key properties of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(4,4,4-trifluorobutanoyl)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-(4,4,4-trifluorobutanoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 624.57 g/mol, XLogP of 5.69, 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-(4,4,4-trifluorobutanoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 118538714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).