N-[[2-(dimethylamino)phenyl]methyl]-4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoropyridin-2-amine

C23H28FN5 — CID 145000513

IUPACN-[[2-(dimethylamino)phenyl]methyl]-4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoropyridin-2-amine
SMILESCN(C)c1ccccc1CNc1cc(-c2n[nH]c3c2CCC(C)(C)C3)cc(F)n1
InChIInChI=1S/C23H28FN5/c1-23(2)10-9-17-18(13-23)27-28-22(17)16-11-20(24)26-21(12-16)25-14-15-7-5-6-8-19(15)29(3)4/h5-8,11-12H,9-10,13-14H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyCXKJSAPYBOMYNI-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.80
Rot. Bonds5

About N-[[2-(dimethylamino)phenyl]methyl]-4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoropyridin-2-amine

N-[[2-(dimethylamino)phenyl]methyl]-4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoropyridin-2-amine (PubChem CID 145000513) has the molecular formula C23H28FN5 and a molecular weight of 393.51 g/mol. Its IUPAC name is N-[[2-(dimethylamino)phenyl]methyl]-4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoropyridin-2-amine.

Molecular Properties

Compound NameN-[[2-(dimethylamino)phenyl]methyl]-4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoropyridin-2-amine
PubChem CID145000513
Molecular FormulaC23H28FN5
Molecular Weight393.51 g/mol
Exact Mass393.23
IUPAC NameN-[[2-(dimethylamino)phenyl]methyl]-4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoropyridin-2-amine
SMILESCN(C)c1ccccc1CNc1cc(-c2n[nH]c3c2CCC(C)(C)C3)cc(F)n1
InChIInChI=1S/C23H28FN5/c1-23(2)10-9-17-18(13-23)27-28-22(17)16-11-20(24)26-21(12-16)25-14-15-7-5-6-8-19(15)29(3)4/h5-8,11-12H,9-10,13-14H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyCXKJSAPYBOMYNI-UHFFFAOYSA-N
XLogP4.80
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[[2-(dimethylamino)phenyl]methyl]-4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoropyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)phenyl]methyl]-4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoropyridin-2-amine?
The IUPAC name of N-[[2-(dimethylamino)phenyl]methyl]-4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoropyridin-2-amine (CID 145000513) is N-[[2-(dimethylamino)phenyl]methyl]-4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoropyridin-2-amine.
What is the SMILES notation for N-[[2-(dimethylamino)phenyl]methyl]-4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoropyridin-2-amine?
The canonical SMILES for N-[[2-(dimethylamino)phenyl]methyl]-4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoropyridin-2-amine is CN(C)c1ccccc1CNc1cc(-c2n[nH]c3c2CCC(C)(C)C3)cc(F)n1.
What is the InChIKey of N-[[2-(dimethylamino)phenyl]methyl]-4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoropyridin-2-amine?
The InChIKey is CXKJSAPYBOMYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5/c1-23(2)10-9-17-18(13-23)27-28-22(17)16-11-20(24)26-21(12-16)25-14-15-7-5-6-8-19(15)29(3)4/h5-8,11-12H,9-10,13-14H2,1-4H3,(H,25,26)(H,27,28).
What are the key properties of N-[[2-(dimethylamino)phenyl]methyl]-4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoropyridin-2-amine?
N-[[2-(dimethylamino)phenyl]methyl]-4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoropyridin-2-amine has a molecular weight of 393.51 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylamino)phenyl]methyl]-4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoropyridin-2-amine is sourced from PubChem (CID 145000513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).