6-[5-(4-fluorophenyl)-3-[(2R)-4,4,4-trifluoro-1-hydroxybutan-2-yl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile

C20H14F4N6O — CID 122510464

IUPAC6-[5-(4-fluorophenyl)-3-[(2R)-4,4,4-trifluoro-1-hydroxybutan-2-yl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
SMILESN#Cc1cnc2ccc(-c3c(-c4ccc(F)cc4)ncn3[C@@H](CO)CC(F)(F)F)nn12
InChIInChI=1S/C20H14F4N6O/c21-13-3-1-12(2-4-13)18-19(29(11-27-18)14(10-31)7-20(22,23)24)16-5-6-17-26-9-15(8-25)30(17)28-16/h1-6,9,11,14,31H,7,10H2/t14-/m1/s1
InChIKeyPJHMWSSMEQZEOI-CQSZACIVSA-N
MW430.37 g/mol
LogP3.76
Rot. Bonds5

About 6-[5-(4-fluorophenyl)-3-[(2R)-4,4,4-trifluoro-1-hydroxybutan-2-yl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile

6-[5-(4-fluorophenyl)-3-[(2R)-4,4,4-trifluoro-1-hydroxybutan-2-yl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 122510464) has the molecular formula C20H14F4N6O and a molecular weight of 430.37 g/mol. Its IUPAC name is 6-[5-(4-fluorophenyl)-3-[(2R)-4,4,4-trifluoro-1-hydroxybutan-2-yl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[5-(4-fluorophenyl)-3-[(2R)-4,4,4-trifluoro-1-hydroxybutan-2-yl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
PubChem CID122510464
Molecular FormulaC20H14F4N6O
Molecular Weight430.37 g/mol
Exact Mass430.12
IUPAC Name6-[5-(4-fluorophenyl)-3-[(2R)-4,4,4-trifluoro-1-hydroxybutan-2-yl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
SMILESN#Cc1cnc2ccc(-c3c(-c4ccc(F)cc4)ncn3[C@@H](CO)CC(F)(F)F)nn12
InChIInChI=1S/C20H14F4N6O/c21-13-3-1-12(2-4-13)18-19(29(11-27-18)14(10-31)7-20(22,23)24)16-5-6-17-26-9-15(8-25)30(17)28-16/h1-6,9,11,14,31H,7,10H2/t14-/m1/s1
InChIKeyPJHMWSSMEQZEOI-CQSZACIVSA-N
XLogP3.76
TPSA92.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.37
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[5-(4-fluorophenyl)-3-[(2R)-4,4,4-trifluoro-1-hydroxybutan-2-yl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile with MolForge

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Related Compounds

US10399985, Example 8
CID 118278241
6-[(2r)-2-(3-Fluorophenyl)pyrrolidin-1-Yl]-3-(Pyridin-2-Yl)imidazo[1,2-B]pyridazine
CID 122179546
Bms-986260
CID 122510453
4-(6-{[(1s)-1-(Hydroxymethyl)-2-Methylpropyl]amino}imidazo[1,2-B]pyridazin-3-Yl)benzonitrile
CID 6419800
US10399985, Example 30
CID 118278101
3-Methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine
CID 118278175
US10399985, Example 20
CID 118278203
US10399985, Example 19
CID 118278204
US10399985, Example 7
CID 118278206
US10399985, Example 17
CID 118278237
US10399985, Example 3
CID 91826747
5,7-Dimethyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 44547515

Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-fluorophenyl)-3-[(2R)-4,4,4-trifluoro-1-hydroxybutan-2-yl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of 6-[5-(4-fluorophenyl)-3-[(2R)-4,4,4-trifluoro-1-hydroxybutan-2-yl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile (CID 122510464) is 6-[5-(4-fluorophenyl)-3-[(2R)-4,4,4-trifluoro-1-hydroxybutan-2-yl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[5-(4-fluorophenyl)-3-[(2R)-4,4,4-trifluoro-1-hydroxybutan-2-yl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[5-(4-fluorophenyl)-3-[(2R)-4,4,4-trifluoro-1-hydroxybutan-2-yl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile is N#Cc1cnc2ccc(-c3c(-c4ccc(F)cc4)ncn3[C@@H](CO)CC(F)(F)F)nn12.
What is the InChIKey of 6-[5-(4-fluorophenyl)-3-[(2R)-4,4,4-trifluoro-1-hydroxybutan-2-yl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is PJHMWSSMEQZEOI-CQSZACIVSA-N. The full InChI is InChI=1S/C20H14F4N6O/c21-13-3-1-12(2-4-13)18-19(29(11-27-18)14(10-31)7-20(22,23)24)16-5-6-17-26-9-15(8-25)30(17)28-16/h1-6,9,11,14,31H,7,10H2/t14-/m1/s1.
What are the key properties of 6-[5-(4-fluorophenyl)-3-[(2R)-4,4,4-trifluoro-1-hydroxybutan-2-yl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile?
6-[5-(4-fluorophenyl)-3-[(2R)-4,4,4-trifluoro-1-hydroxybutan-2-yl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 430.37 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-fluorophenyl)-3-[(2R)-4,4,4-trifluoro-1-hydroxybutan-2-yl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 122510464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).