2-[[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl-methylamino]methyl]pyridine-3-carbaldehyde

C23H21FN4O — CID 139540242

IUPAC2-[[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl-methylamino]methyl]pyridine-3-carbaldehyde
SMILESCN(Cc1ccc(-c2ccc3cnn(C)c3c2)cc1F)Cc1ncccc1C=O
InChIInChI=1S/C23H21FN4O/c1-27(14-22-20(15-29)4-3-9-25-22)13-19-8-6-16(10-21(19)24)17-5-7-18-12-26-28(2)23(18)11-17/h3-12,15H,13-14H2,1-2H3
InChIKeyOBAQEIQDVSHNNE-UHFFFAOYSA-N
MW388.45 g/mol
LogP4.22
Rot. Bonds6

About 2-[[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl-methylamino]methyl]pyridine-3-carbaldehyde

2-[[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl-methylamino]methyl]pyridine-3-carbaldehyde (PubChem CID 139540242) has the molecular formula C23H21FN4O and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-[[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl-methylamino]methyl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-[[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl-methylamino]methyl]pyridine-3-carbaldehyde
PubChem CID139540242
Molecular FormulaC23H21FN4O
Molecular Weight388.45 g/mol
Exact Mass388.17
IUPAC Name2-[[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl-methylamino]methyl]pyridine-3-carbaldehyde
SMILESCN(Cc1ccc(-c2ccc3cnn(C)c3c2)cc1F)Cc1ncccc1C=O
InChIInChI=1S/C23H21FN4O/c1-27(14-22-20(15-29)4-3-9-25-22)13-19-8-6-16(10-21(19)24)17-5-7-18-12-26-28(2)23(18)11-17/h3-12,15H,13-14H2,1-2H3
InChIKeyOBAQEIQDVSHNNE-UHFFFAOYSA-N
XLogP4.22
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl-methylamino]methyl]pyridine-3-carbaldehyde?
The IUPAC name of 2-[[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl-methylamino]methyl]pyridine-3-carbaldehyde (CID 139540242) is 2-[[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl-methylamino]methyl]pyridine-3-carbaldehyde.
What is the SMILES notation for 2-[[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl-methylamino]methyl]pyridine-3-carbaldehyde?
The canonical SMILES for 2-[[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl-methylamino]methyl]pyridine-3-carbaldehyde is CN(Cc1ccc(-c2ccc3cnn(C)c3c2)cc1F)Cc1ncccc1C=O.
What is the InChIKey of 2-[[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl-methylamino]methyl]pyridine-3-carbaldehyde?
The InChIKey is OBAQEIQDVSHNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O/c1-27(14-22-20(15-29)4-3-9-25-22)13-19-8-6-16(10-21(19)24)17-5-7-18-12-26-28(2)23(18)11-17/h3-12,15H,13-14H2,1-2H3.
What are the key properties of 2-[[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl-methylamino]methyl]pyridine-3-carbaldehyde?
2-[[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl-methylamino]methyl]pyridine-3-carbaldehyde has a molecular weight of 388.45 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl-methylamino]methyl]pyridine-3-carbaldehyde is sourced from PubChem (CID 139540242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).