6-[3-(3,3-difluorocyclopentyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbaldehyde;methanamine

C22H21F3N6O — CID 145149134

IUPAC6-[3-(3,3-difluorocyclopentyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbaldehyde;methanamine
SMILESCN.O=Cc1cnc2ccc(-c3c(-c4ccc(F)cc4)ncn3C3CCC(F)(F)C3)nn12
InChIInChI=1S/C21H16F3N5O.CH5N/c22-14-3-1-13(2-4-14)19-20(28(12-26-19)15-7-8-21(23,24)9-15)17-5-6-18-25-10-16(11-30)29(18)27-17;1-2/h1-6,10-12,15H,7-9H2;2H2,1H3
InChIKeyGNEXRAZWYJBNIW-UHFFFAOYSA-N
MW442.45 g/mol
LogP4.15
Rot. Bonds4

About 6-[3-(3,3-difluorocyclopentyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbaldehyde;methanamine

6-[3-(3,3-difluorocyclopentyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbaldehyde;methanamine (PubChem CID 145149134) has the molecular formula C22H21F3N6O and a molecular weight of 442.45 g/mol. Its IUPAC name is 6-[3-(3,3-difluorocyclopentyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbaldehyde;methanamine.

Molecular Properties

Compound Name6-[3-(3,3-difluorocyclopentyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbaldehyde;methanamine
PubChem CID145149134
Molecular FormulaC22H21F3N6O
Molecular Weight442.45 g/mol
Exact Mass442.17
IUPAC Name6-[3-(3,3-difluorocyclopentyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbaldehyde;methanamine
SMILESCN.O=Cc1cnc2ccc(-c3c(-c4ccc(F)cc4)ncn3C3CCC(F)(F)C3)nn12
InChIInChI=1S/C21H16F3N5O.CH5N/c22-14-3-1-13(2-4-14)19-20(28(12-26-19)15-7-8-21(23,24)9-15)17-5-6-18-25-10-16(11-30)29(18)27-17;1-2/h1-6,10-12,15H,7-9H2;2H2,1H3
InChIKeyGNEXRAZWYJBNIW-UHFFFAOYSA-N
XLogP4.15
TPSA91.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-[5-(4-fluorophenyl)-3-(1-formylazetidin-3-yl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 145149041
6-[5-(4-fluorophenyl)-3-(1-methylazetidin-3-yl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
CID 145149133
6-[3-(3,3-difluorocyclobutyl)-5-(4-fluorophenyl)imidazol-4-yl]-3-methylimidazo[1,2-a]pyridine
CID 145148974
6-[5-(4-fluorophenyl)-3-[1-(methoxymethyl)azetidin-3-yl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
CID 134492260
N-tert-butyl-3-[5-(3-cyanoimidazo[1,2-b]pyridazin-6-yl)-4-(4-fluorophenyl)imidazol-1-yl]azetidine-1-carboxamide
CID 122510879
6-[5-(4-fluorophenyl)-3-(2-hydroxycyclohexyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
CID 122510553
6-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 122510893
1-ethynyl-4-[4-(4-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]cyclohexan-1-ol
CID 152782025
2-[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]propan-1-ol
CID 145149136
6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]-3-(difluoromethyl)imidazo[1,2-b]pyridazine
CID 122510468
(1R)-1-[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanamine
CID 94781728
2-[6-[5-(4-fluorophenyl)-3-(1-methylazetidin-3-yl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone
CID 158399483

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3,3-difluorocyclopentyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbaldehyde;methanamine?
The IUPAC name of 6-[3-(3,3-difluorocyclopentyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbaldehyde;methanamine (CID 145149134) is 6-[3-(3,3-difluorocyclopentyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbaldehyde;methanamine.
What is the SMILES notation for 6-[3-(3,3-difluorocyclopentyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbaldehyde;methanamine?
The canonical SMILES for 6-[3-(3,3-difluorocyclopentyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbaldehyde;methanamine is CN.O=Cc1cnc2ccc(-c3c(-c4ccc(F)cc4)ncn3C3CCC(F)(F)C3)nn12.
What is the InChIKey of 6-[3-(3,3-difluorocyclopentyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbaldehyde;methanamine?
The InChIKey is GNEXRAZWYJBNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O.CH5N/c22-14-3-1-13(2-4-14)19-20(28(12-26-19)15-7-8-21(23,24)9-15)17-5-6-18-25-10-16(11-30)29(18)27-17;1-2/h1-6,10-12,15H,7-9H2;2H2,1H3.
What are the key properties of 6-[3-(3,3-difluorocyclopentyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbaldehyde;methanamine?
6-[3-(3,3-difluorocyclopentyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbaldehyde;methanamine has a molecular weight of 442.45 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3,3-difluorocyclopentyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbaldehyde;methanamine is sourced from PubChem (CID 145149134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).