2-chloro-5-(1H-indazol-4-ylamino)-8,8-dimethyl-6-(trifluoromethyl)-7,9-dihydro-5H-benzo[7]annulen-6-ol

C21H21ClF3N3O — CID 58749035

IUPAC2-chloro-5-(1H-indazol-4-ylamino)-8,8-dimethyl-6-(trifluoromethyl)-7,9-dihydro-5H-benzo[7]annulen-6-ol
SMILESCC1(C)Cc2cc(Cl)ccc2C(Nc2cccc3[nH]ncc23)C(O)(C(F)(F)F)C1
InChIInChI=1S/C21H21ClF3N3O/c1-19(2)9-12-8-13(22)6-7-14(12)18(20(29,11-19)21(23,24)25)27-16-4-3-5-17-15(16)10-26-28-17/h3-8,10,18,27,29H,9,11H2,1-2H3,(H,26,28)
InChIKeyKEGBNQPSNYKSPN-UHFFFAOYSA-N
MW423.87 g/mol
LogP5.64
Rot. Bonds2

About 2-chloro-5-(1H-indazol-4-ylamino)-8,8-dimethyl-6-(trifluoromethyl)-7,9-dihydro-5H-benzo[7]annulen-6-ol

2-chloro-5-(1H-indazol-4-ylamino)-8,8-dimethyl-6-(trifluoromethyl)-7,9-dihydro-5H-benzo[7]annulen-6-ol (PubChem CID 58749035) has the molecular formula C21H21ClF3N3O and a molecular weight of 423.87 g/mol. Its IUPAC name is 2-chloro-5-(1H-indazol-4-ylamino)-8,8-dimethyl-6-(trifluoromethyl)-7,9-dihydro-5H-benzo[7]annulen-6-ol.

Molecular Properties

Compound Name2-chloro-5-(1H-indazol-4-ylamino)-8,8-dimethyl-6-(trifluoromethyl)-7,9-dihydro-5H-benzo[7]annulen-6-ol
PubChem CID58749035
Molecular FormulaC21H21ClF3N3O
Molecular Weight423.87 g/mol
Exact Mass423.13
IUPAC Name2-chloro-5-(1H-indazol-4-ylamino)-8,8-dimethyl-6-(trifluoromethyl)-7,9-dihydro-5H-benzo[7]annulen-6-ol
SMILESCC1(C)Cc2cc(Cl)ccc2C(Nc2cccc3[nH]ncc23)C(O)(C(F)(F)F)C1
InChIInChI=1S/C21H21ClF3N3O/c1-19(2)9-12-8-13(22)6-7-14(12)18(20(29,11-19)21(23,24)25)27-16-4-3-5-17-15(16)10-26-28-17/h3-8,10,18,27,29H,9,11H2,1-2H3,(H,26,28)
InChIKeyKEGBNQPSNYKSPN-UHFFFAOYSA-N
XLogP5.64
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.87
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-chloro-5-(1H-indazol-4-ylamino)-8,8-dimethyl-6-(trifluoromethyl)-7,9-dihydro-5H-benzo[7]annulen-6-ol 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 2-chloro-5-(1H-indazol-4-ylamino)-8,8-dimethyl-6-(trifluoromethyl)-7,9-dihydro-5H-benzo[7]annulen-6-ol?
The IUPAC name of 2-chloro-5-(1H-indazol-4-ylamino)-8,8-dimethyl-6-(trifluoromethyl)-7,9-dihydro-5H-benzo[7]annulen-6-ol (CID 58749035) is 2-chloro-5-(1H-indazol-4-ylamino)-8,8-dimethyl-6-(trifluoromethyl)-7,9-dihydro-5H-benzo[7]annulen-6-ol.
What is the SMILES notation for 2-chloro-5-(1H-indazol-4-ylamino)-8,8-dimethyl-6-(trifluoromethyl)-7,9-dihydro-5H-benzo[7]annulen-6-ol?
The canonical SMILES for 2-chloro-5-(1H-indazol-4-ylamino)-8,8-dimethyl-6-(trifluoromethyl)-7,9-dihydro-5H-benzo[7]annulen-6-ol is CC1(C)Cc2cc(Cl)ccc2C(Nc2cccc3[nH]ncc23)C(O)(C(F)(F)F)C1.
What is the InChIKey of 2-chloro-5-(1H-indazol-4-ylamino)-8,8-dimethyl-6-(trifluoromethyl)-7,9-dihydro-5H-benzo[7]annulen-6-ol?
The InChIKey is KEGBNQPSNYKSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O/c1-19(2)9-12-8-13(22)6-7-14(12)18(20(29,11-19)21(23,24)25)27-16-4-3-5-17-15(16)10-26-28-17/h3-8,10,18,27,29H,9,11H2,1-2H3,(H,26,28).
What are the key properties of 2-chloro-5-(1H-indazol-4-ylamino)-8,8-dimethyl-6-(trifluoromethyl)-7,9-dihydro-5H-benzo[7]annulen-6-ol?
2-chloro-5-(1H-indazol-4-ylamino)-8,8-dimethyl-6-(trifluoromethyl)-7,9-dihydro-5H-benzo[7]annulen-6-ol has a molecular weight of 423.87 g/mol, XLogP of 5.64, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(1H-indazol-4-ylamino)-8,8-dimethyl-6-(trifluoromethyl)-7,9-dihydro-5H-benzo[7]annulen-6-ol is sourced from PubChem (CID 58749035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).