4-chloro-N-[2-methyl-5-[4-[2-(1,1,1-trifluoropropan-2-ylamino)ethoxy]cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]-1H-indazol-5-amine

C21H23ClF3N7O — CID 139365901

IUPAC4-chloro-N-[2-methyl-5-[4-[2-(1,1,1-trifluoropropan-2-ylamino)ethoxy]cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]-1H-indazol-5-amine
SMILESCC(NCCOC1=CC=C(c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)CC1)C(F)(F)F
InChIInChI=1S/C21H23ClF3N7O/c1-12(21(23,24)25)26-9-10-33-14-5-3-13(4-6-14)19-29-20(32(2)31-19)28-17-8-7-16-15(18(17)22)11-27-30-16/h3,5,7-8,11-12,26H,4,6,9-10H2,1-2H3,(H,27,30)(H,28,29,31)
InChIKeyOMUBEUQJPAYWEY-UHFFFAOYSA-N
MW481.91 g/mol
LogP4.71
Rot. Bonds8

About 4-chloro-N-[2-methyl-5-[4-[2-(1,1,1-trifluoropropan-2-ylamino)ethoxy]cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]-1H-indazol-5-amine

4-chloro-N-[2-methyl-5-[4-[2-(1,1,1-trifluoropropan-2-ylamino)ethoxy]cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]-1H-indazol-5-amine (PubChem CID 139365901) has the molecular formula C21H23ClF3N7O and a molecular weight of 481.91 g/mol. Its IUPAC name is 4-chloro-N-[2-methyl-5-[4-[2-(1,1,1-trifluoropropan-2-ylamino)ethoxy]cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]-1H-indazol-5-amine.

Molecular Properties

Compound Name4-chloro-N-[2-methyl-5-[4-[2-(1,1,1-trifluoropropan-2-ylamino)ethoxy]cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]-1H-indazol-5-amine
PubChem CID139365901
Molecular FormulaC21H23ClF3N7O
Molecular Weight481.91 g/mol
Exact Mass481.16
IUPAC Name4-chloro-N-[2-methyl-5-[4-[2-(1,1,1-trifluoropropan-2-ylamino)ethoxy]cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]-1H-indazol-5-amine
SMILESCC(NCCOC1=CC=C(c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)CC1)C(F)(F)F
InChIInChI=1S/C21H23ClF3N7O/c1-12(21(23,24)25)26-9-10-33-14-5-3-13(4-6-14)19-29-20(32(2)31-19)28-17-8-7-16-15(18(17)22)11-27-30-16/h3,5,7-8,11-12,26H,4,6,9-10H2,1-2H3,(H,27,30)(H,28,29,31)
InChIKeyOMUBEUQJPAYWEY-UHFFFAOYSA-N
XLogP4.71
TPSA92.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.91
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-chloro-N-[2-methyl-5-[4-[2-(1,1,1-trifluoropropan-2-ylamino)ethoxy]cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]-1H-indazol-5-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-chloro-N-[2-methyl-5-[4-[2-(1,1,1-trifluoropropan-2-ylamino)ethoxy]cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]-1H-indazol-5-amine?
The IUPAC name of 4-chloro-N-[2-methyl-5-[4-[2-(1,1,1-trifluoropropan-2-ylamino)ethoxy]cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]-1H-indazol-5-amine (CID 139365901) is 4-chloro-N-[2-methyl-5-[4-[2-(1,1,1-trifluoropropan-2-ylamino)ethoxy]cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]-1H-indazol-5-amine.
What is the SMILES notation for 4-chloro-N-[2-methyl-5-[4-[2-(1,1,1-trifluoropropan-2-ylamino)ethoxy]cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]-1H-indazol-5-amine?
The canonical SMILES for 4-chloro-N-[2-methyl-5-[4-[2-(1,1,1-trifluoropropan-2-ylamino)ethoxy]cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]-1H-indazol-5-amine is CC(NCCOC1=CC=C(c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)CC1)C(F)(F)F.
What is the InChIKey of 4-chloro-N-[2-methyl-5-[4-[2-(1,1,1-trifluoropropan-2-ylamino)ethoxy]cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]-1H-indazol-5-amine?
The InChIKey is OMUBEUQJPAYWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N7O/c1-12(21(23,24)25)26-9-10-33-14-5-3-13(4-6-14)19-29-20(32(2)31-19)28-17-8-7-16-15(18(17)22)11-27-30-16/h3,5,7-8,11-12,26H,4,6,9-10H2,1-2H3,(H,27,30)(H,28,29,31).
What are the key properties of 4-chloro-N-[2-methyl-5-[4-[2-(1,1,1-trifluoropropan-2-ylamino)ethoxy]cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]-1H-indazol-5-amine?
4-chloro-N-[2-methyl-5-[4-[2-(1,1,1-trifluoropropan-2-ylamino)ethoxy]cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]-1H-indazol-5-amine has a molecular weight of 481.91 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-methyl-5-[4-[2-(1,1,1-trifluoropropan-2-ylamino)ethoxy]cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]-1H-indazol-5-amine is sourced from PubChem (CID 139365901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).