4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-(2,2,2-trifluoroethylhydrazinylidene)methyl]pyrimidine-4,6-diamine

C21H18F4N8 — CID 24897494

IUPAC4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-(2,2,2-trifluoroethylhydrazinylidene)methyl]pyrimidine-4,6-diamine
SMILESNc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=N/NCC(F)(F)F
InChIInChI=1S/C21H18F4N8/c22-15-3-1-2-13(6-15)10-33-18-5-4-16(7-14(18)8-31-33)32-20-17(19(26)27-12-28-20)9-29-30-11-21(23,24)25/h1-9,12,30H,10-11H2,(H3,26,27,28,32)/b29-9+
InChIKeyKVQIKILPEUOSQA-GESPGMLMSA-N
MW458.42 g/mol
LogP3.83
Rot. Bonds7

About 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-(2,2,2-trifluoroethylhydrazinylidene)methyl]pyrimidine-4,6-diamine

4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-(2,2,2-trifluoroethylhydrazinylidene)methyl]pyrimidine-4,6-diamine (PubChem CID 24897494) has the molecular formula C21H18F4N8 and a molecular weight of 458.42 g/mol. Its IUPAC name is 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-(2,2,2-trifluoroethylhydrazinylidene)methyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-(2,2,2-trifluoroethylhydrazinylidene)methyl]pyrimidine-4,6-diamine
PubChem CID24897494
Molecular FormulaC21H18F4N8
Molecular Weight458.42 g/mol
Exact Mass458.16
IUPAC Name4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-(2,2,2-trifluoroethylhydrazinylidene)methyl]pyrimidine-4,6-diamine
SMILESNc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=N/NCC(F)(F)F
InChIInChI=1S/C21H18F4N8/c22-15-3-1-2-13(6-15)10-33-18-5-4-16(7-14(18)8-31-33)32-20-17(19(26)27-12-28-20)9-29-30-11-21(23,24)25/h1-9,12,30H,10-11H2,(H3,26,27,28,32)/b29-9+
InChIKeyKVQIKILPEUOSQA-GESPGMLMSA-N
XLogP3.83
TPSA106.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-(2,2,2-trifluoroethylhydrazinylidene)methyl]pyrimidine-4,6-diamine 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-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-(2,2,2-trifluoroethylhydrazinylidene)methyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-(2,2,2-trifluoroethylhydrazinylidene)methyl]pyrimidine-4,6-diamine (CID 24897494) is 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-(2,2,2-trifluoroethylhydrazinylidene)methyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-(2,2,2-trifluoroethylhydrazinylidene)methyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-(2,2,2-trifluoroethylhydrazinylidene)methyl]pyrimidine-4,6-diamine is Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=N/NCC(F)(F)F.
What is the InChIKey of 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-(2,2,2-trifluoroethylhydrazinylidene)methyl]pyrimidine-4,6-diamine?
The InChIKey is KVQIKILPEUOSQA-GESPGMLMSA-N. The full InChI is InChI=1S/C21H18F4N8/c22-15-3-1-2-13(6-15)10-33-18-5-4-16(7-14(18)8-31-33)32-20-17(19(26)27-12-28-20)9-29-30-11-21(23,24)25/h1-9,12,30H,10-11H2,(H3,26,27,28,32)/b29-9+.
What are the key properties of 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-(2,2,2-trifluoroethylhydrazinylidene)methyl]pyrimidine-4,6-diamine?
4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-(2,2,2-trifluoroethylhydrazinylidene)methyl]pyrimidine-4,6-diamine has a molecular weight of 458.42 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-(2,2,2-trifluoroethylhydrazinylidene)methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 24897494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).