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

C21H25FN4O3 — CID 167442181

IUPACtert-butyl N-[2-[2-[(3-amino-1H-indazol-5-yl)methyl]-5-fluorophenoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1cc(F)ccc1Cc1ccc2[nH]nc(N)c2c1
InChIInChI=1S/C21H25FN4O3/c1-21(2,3)29-20(27)24-8-9-28-18-12-15(22)6-5-14(18)10-13-4-7-17-16(11-13)19(23)26-25-17/h4-7,11-12H,8-10H2,1-3H3,(H,24,27)(H3,23,25,26)
InChIKeySSTPFQFWEWBHKP-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.78
Rot. Bonds6

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

tert-butyl N-[2-[2-[(3-amino-1H-indazol-5-yl)methyl]-5-fluorophenoxy]ethyl]carbamate (PubChem CID 167442181) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[(3-amino-1H-indazol-5-yl)methyl]-5-fluorophenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[(3-amino-1H-indazol-5-yl)methyl]-5-fluorophenoxy]ethyl]carbamate
PubChem CID167442181
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Nametert-butyl N-[2-[2-[(3-amino-1H-indazol-5-yl)methyl]-5-fluorophenoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1cc(F)ccc1Cc1ccc2[nH]nc(N)c2c1
InChIInChI=1S/C21H25FN4O3/c1-21(2,3)29-20(27)24-8-9-28-18-12-15(22)6-5-14(18)10-13-4-7-17-16(11-13)19(23)26-25-17/h4-7,11-12H,8-10H2,1-3H3,(H,24,27)(H3,23,25,26)
InChIKeySSTPFQFWEWBHKP-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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[(3-amino-1H-indazol-5-yl)methyl]-5-fluorophenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[(3-amino-1H-indazol-5-yl)methyl]-5-fluorophenoxy]ethyl]carbamate (CID 167442181) is tert-butyl N-[2-[2-[(3-amino-1H-indazol-5-yl)methyl]-5-fluorophenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[(3-amino-1H-indazol-5-yl)methyl]-5-fluorophenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[(3-amino-1H-indazol-5-yl)methyl]-5-fluorophenoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOc1cc(F)ccc1Cc1ccc2[nH]nc(N)c2c1.
What is the InChIKey of tert-butyl N-[2-[2-[(3-amino-1H-indazol-5-yl)methyl]-5-fluorophenoxy]ethyl]carbamate?
The InChIKey is SSTPFQFWEWBHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-21(2,3)29-20(27)24-8-9-28-18-12-15(22)6-5-14(18)10-13-4-7-17-16(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 tert-butyl N-[2-[2-[(3-amino-1H-indazol-5-yl)methyl]-5-fluorophenoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[(3-amino-1H-indazol-5-yl)methyl]-5-fluorophenoxy]ethyl]carbamate 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 tert-butyl N-[2-[2-[(3-amino-1H-indazol-5-yl)methyl]-5-fluorophenoxy]ethyl]carbamate is sourced from PubChem (CID 167442181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).