2-[2-[(3-amino-1H-indazol-5-yl)methyl]-4-fluorophenoxy]ethyl N-tert-butylcarbamate

C21H25FN4O3 — CID 175387853

IUPAC2-[2-[(3-amino-1H-indazol-5-yl)methyl]-4-fluorophenoxy]ethyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCCOc1ccc(F)cc1Cc1ccc2[nH]nc(N)c2c1
InChIInChI=1S/C21H25FN4O3/c1-21(2,3)24-20(27)29-9-8-28-18-7-5-15(22)12-14(18)10-13-4-6-17-16(11-13)19(23)26-25-17/h4-7,11-12H,8-10H2,1-3H3,(H,24,27)(H3,23,25,26)
InChIKeyRPCJKYPZVJSFMY-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.78
Rot. Bonds6

About 2-[2-[(3-amino-1H-indazol-5-yl)methyl]-4-fluorophenoxy]ethyl N-tert-butylcarbamate

2-[2-[(3-amino-1H-indazol-5-yl)methyl]-4-fluorophenoxy]ethyl N-tert-butylcarbamate (PubChem CID 175387853) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-[2-[(3-amino-1H-indazol-5-yl)methyl]-4-fluorophenoxy]ethyl N-tert-butylcarbamate.

Molecular Properties

Compound Name2-[2-[(3-amino-1H-indazol-5-yl)methyl]-4-fluorophenoxy]ethyl N-tert-butylcarbamate
PubChem CID175387853
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Name2-[2-[(3-amino-1H-indazol-5-yl)methyl]-4-fluorophenoxy]ethyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCCOc1ccc(F)cc1Cc1ccc2[nH]nc(N)c2c1
InChIInChI=1S/C21H25FN4O3/c1-21(2,3)24-20(27)29-9-8-28-18-7-5-15(22)12-14(18)10-13-4-6-17-16(11-13)19(23)26-25-17/h4-7,11-12H,8-10H2,1-3H3,(H,24,27)(H3,23,25,26)
InChIKeyRPCJKYPZVJSFMY-UHFFFAOYSA-N
XLogP3.78
TPSA102.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[(3-amino-1H-indazol-5-yl)methyl]-4-fluorophenoxy]ethyl N-tert-butylcarbamate 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-[2-[(3-amino-1H-indazol-5-yl)methyl]-4-fluorophenoxy]ethyl N-tert-butylcarbamate?
The IUPAC name of 2-[2-[(3-amino-1H-indazol-5-yl)methyl]-4-fluorophenoxy]ethyl N-tert-butylcarbamate (CID 175387853) is 2-[2-[(3-amino-1H-indazol-5-yl)methyl]-4-fluorophenoxy]ethyl N-tert-butylcarbamate.
What is the SMILES notation for 2-[2-[(3-amino-1H-indazol-5-yl)methyl]-4-fluorophenoxy]ethyl N-tert-butylcarbamate?
The canonical SMILES for 2-[2-[(3-amino-1H-indazol-5-yl)methyl]-4-fluorophenoxy]ethyl N-tert-butylcarbamate is CC(C)(C)NC(=O)OCCOc1ccc(F)cc1Cc1ccc2[nH]nc(N)c2c1.
What is the InChIKey of 2-[2-[(3-amino-1H-indazol-5-yl)methyl]-4-fluorophenoxy]ethyl N-tert-butylcarbamate?
The InChIKey is RPCJKYPZVJSFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-21(2,3)24-20(27)29-9-8-28-18-7-5-15(22)12-14(18)10-13-4-6-17-16(11-13)19(23)26-25-17/h4-7,11-12H,8-10H2,1-3H3,(H,24,27)(H3,23,25,26).
What are the key properties of 2-[2-[(3-amino-1H-indazol-5-yl)methyl]-4-fluorophenoxy]ethyl N-tert-butylcarbamate?
2-[2-[(3-amino-1H-indazol-5-yl)methyl]-4-fluorophenoxy]ethyl N-tert-butylcarbamate has a molecular weight of 400.45 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-amino-1H-indazol-5-yl)methyl]-4-fluorophenoxy]ethyl N-tert-butylcarbamate is sourced from PubChem (CID 175387853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).