4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridin-2-amine

C22H23F4N5O — CID 145000317

IUPAC4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridin-2-amine
SMILESCC1(C)CCc2c(-c3cc(F)nc(NCc4ccc(OCC(F)(F)F)nc4)c3)n[nH]c2C1
InChIInChI=1S/C22H23F4N5O/c1-21(2)6-5-15-16(9-21)30-31-20(15)14-7-17(23)29-18(8-14)27-10-13-3-4-19(28-11-13)32-12-22(24,25)26/h3-4,7-8,11H,5-6,9-10,12H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyGUQLTDOTTRUQJE-UHFFFAOYSA-N
MW449.45 g/mol
LogP5.07
Rot. Bonds6

About 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridin-2-amine

4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridin-2-amine (PubChem CID 145000317) has the molecular formula C22H23F4N5O and a molecular weight of 449.45 g/mol. Its IUPAC name is 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridin-2-amine
PubChem CID145000317
Molecular FormulaC22H23F4N5O
Molecular Weight449.45 g/mol
Exact Mass449.18
IUPAC Name4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridin-2-amine
SMILESCC1(C)CCc2c(-c3cc(F)nc(NCc4ccc(OCC(F)(F)F)nc4)c3)n[nH]c2C1
InChIInChI=1S/C22H23F4N5O/c1-21(2)6-5-15-16(9-21)30-31-20(15)14-7-17(23)29-18(8-14)27-10-13-3-4-19(28-11-13)32-12-22(24,25)26/h3-4,7-8,11H,5-6,9-10,12H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyGUQLTDOTTRUQJE-UHFFFAOYSA-N
XLogP5.07
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.45
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridin-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 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridin-2-amine?
The IUPAC name of 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridin-2-amine (CID 145000317) is 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridin-2-amine.
What is the SMILES notation for 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridin-2-amine?
The canonical SMILES for 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridin-2-amine is CC1(C)CCc2c(-c3cc(F)nc(NCc4ccc(OCC(F)(F)F)nc4)c3)n[nH]c2C1.
What is the InChIKey of 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridin-2-amine?
The InChIKey is GUQLTDOTTRUQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N5O/c1-21(2)6-5-15-16(9-21)30-31-20(15)14-7-17(23)29-18(8-14)27-10-13-3-4-19(28-11-13)32-12-22(24,25)26/h3-4,7-8,11H,5-6,9-10,12H2,1-2H3,(H,27,29)(H,30,31).
What are the key properties of 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridin-2-amine?
4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridin-2-amine has a molecular weight of 449.45 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridin-2-amine is sourced from PubChem (CID 145000317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).