2-fluoro-N-[6-[2-(4-fluorophenyl)-7-(3,3,3-trifluoropropyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide

C27H21F5N8O — CID 90237749

IUPAC2-fluoro-N-[6-[2-(4-fluorophenyl)-7-(3,3,3-trifluoropropyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESO=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)nc4n3CCN(CCC(F)(F)F)C4)ccc2n1)c1ccnc(F)c1
InChIInChI=1S/C27H21F5N8O/c28-18-3-1-16(2-4-18)24-25(39-12-11-38(15-23(39)36-24)10-8-27(30,31)32)19-5-6-22-34-21(14-40(22)37-19)35-26(41)17-7-9-33-20(29)13-17/h1-7,9,13-14H,8,10-12,15H2,(H,35,41)
InChIKeyDFVHTAZZLSDYJW-UHFFFAOYSA-N
MW568.51 g/mol
LogP4.95
Rot. Bonds6

About 2-fluoro-N-[6-[2-(4-fluorophenyl)-7-(3,3,3-trifluoropropyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide

2-fluoro-N-[6-[2-(4-fluorophenyl)-7-(3,3,3-trifluoropropyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 90237749) has the molecular formula C27H21F5N8O and a molecular weight of 568.51 g/mol. Its IUPAC name is 2-fluoro-N-[6-[2-(4-fluorophenyl)-7-(3,3,3-trifluoropropyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-fluoro-N-[6-[2-(4-fluorophenyl)-7-(3,3,3-trifluoropropyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
PubChem CID90237749
Molecular FormulaC27H21F5N8O
Molecular Weight568.51 g/mol
Exact Mass568.18
IUPAC Name2-fluoro-N-[6-[2-(4-fluorophenyl)-7-(3,3,3-trifluoropropyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESO=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)nc4n3CCN(CCC(F)(F)F)C4)ccc2n1)c1ccnc(F)c1
InChIInChI=1S/C27H21F5N8O/c28-18-3-1-16(2-4-18)24-25(39-12-11-38(15-23(39)36-24)10-8-27(30,31)32)19-5-6-22-34-21(14-40(22)37-19)35-26(41)17-7-9-33-20(29)13-17/h1-7,9,13-14H,8,10-12,15H2,(H,35,41)
InChIKeyDFVHTAZZLSDYJW-UHFFFAOYSA-N
XLogP4.95
TPSA93.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.51
LogP ≤ 54.95
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-[2-(4-fluorophenyl)-7-(3,3,3-trifluoropropyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The IUPAC name of 2-fluoro-N-[6-[2-(4-fluorophenyl)-7-(3,3,3-trifluoropropyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 90237749) is 2-fluoro-N-[6-[2-(4-fluorophenyl)-7-(3,3,3-trifluoropropyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-fluoro-N-[6-[2-(4-fluorophenyl)-7-(3,3,3-trifluoropropyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-fluoro-N-[6-[2-(4-fluorophenyl)-7-(3,3,3-trifluoropropyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)nc4n3CCN(CCC(F)(F)F)C4)ccc2n1)c1ccnc(F)c1.
What is the InChIKey of 2-fluoro-N-[6-[2-(4-fluorophenyl)-7-(3,3,3-trifluoropropyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The InChIKey is DFVHTAZZLSDYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F5N8O/c28-18-3-1-16(2-4-18)24-25(39-12-11-38(15-23(39)36-24)10-8-27(30,31)32)19-5-6-22-34-21(14-40(22)37-19)35-26(41)17-7-9-33-20(29)13-17/h1-7,9,13-14H,8,10-12,15H2,(H,35,41).
What are the key properties of 2-fluoro-N-[6-[2-(4-fluorophenyl)-7-(3,3,3-trifluoropropyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
2-fluoro-N-[6-[2-(4-fluorophenyl)-7-(3,3,3-trifluoropropyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 568.51 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-[2-(4-fluorophenyl)-7-(3,3,3-trifluoropropyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 90237749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).