tert-butyl N-[5-[5-(4-amino-2-fluorophenoxy)-1-(oxan-2-yl)indazol-6-yl]-2-pyridinyl]carbamate

C28H30FN5O4 — CID 90827829

IUPACtert-butyl N-[5-[5-(4-amino-2-fluorophenoxy)-1-(oxan-2-yl)indazol-6-yl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cc3c(cnn3C3CCCCO3)cc2Oc2ccc(N)cc2F)cn1
InChIInChI=1S/C28H30FN5O4/c1-28(2,3)38-27(35)33-25-10-7-17(15-31-25)20-14-22-18(16-32-34(22)26-6-4-5-11-36-26)12-24(20)37-23-9-8-19(30)13-21(23)29/h7-10,12-16,26H,4-6,11,30H2,1-3H3,(H,31,33,35)
InChIKeyRJNOBYOCTQYUQO-UHFFFAOYSA-N
MW519.58 g/mol
LogP6.66
Rot. Bonds5

About tert-butyl N-[5-[5-(4-amino-2-fluorophenoxy)-1-(oxan-2-yl)indazol-6-yl]-2-pyridinyl]carbamate

tert-butyl N-[5-[5-(4-amino-2-fluorophenoxy)-1-(oxan-2-yl)indazol-6-yl]-2-pyridinyl]carbamate (PubChem CID 90827829) has the molecular formula C28H30FN5O4 and a molecular weight of 519.58 g/mol. Its IUPAC name is tert-butyl N-[5-[5-(4-amino-2-fluorophenoxy)-1-(oxan-2-yl)indazol-6-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[5-(4-amino-2-fluorophenoxy)-1-(oxan-2-yl)indazol-6-yl]-2-pyridinyl]carbamate
PubChem CID90827829
Molecular FormulaC28H30FN5O4
Molecular Weight519.58 g/mol
Exact Mass519.23
IUPAC Nametert-butyl N-[5-[5-(4-amino-2-fluorophenoxy)-1-(oxan-2-yl)indazol-6-yl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cc3c(cnn3C3CCCCO3)cc2Oc2ccc(N)cc2F)cn1
InChIInChI=1S/C28H30FN5O4/c1-28(2,3)38-27(35)33-25-10-7-17(15-31-25)20-14-22-18(16-32-34(22)26-6-4-5-11-36-26)12-24(20)37-23-9-8-19(30)13-21(23)29/h7-10,12-16,26H,4-6,11,30H2,1-3H3,(H,31,33,35)
InChIKeyRJNOBYOCTQYUQO-UHFFFAOYSA-N
XLogP6.66
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.58
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[5-(4-amino-2-fluorophenoxy)-1-(oxan-2-yl)indazol-6-yl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[5-(4-amino-2-fluorophenoxy)-1-(oxan-2-yl)indazol-6-yl]-2-pyridinyl]carbamate (CID 90827829) is tert-butyl N-[5-[5-(4-amino-2-fluorophenoxy)-1-(oxan-2-yl)indazol-6-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[5-(4-amino-2-fluorophenoxy)-1-(oxan-2-yl)indazol-6-yl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[5-(4-amino-2-fluorophenoxy)-1-(oxan-2-yl)indazol-6-yl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2cc3c(cnn3C3CCCCO3)cc2Oc2ccc(N)cc2F)cn1.
What is the InChIKey of tert-butyl N-[5-[5-(4-amino-2-fluorophenoxy)-1-(oxan-2-yl)indazol-6-yl]-2-pyridinyl]carbamate?
The InChIKey is RJNOBYOCTQYUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O4/c1-28(2,3)38-27(35)33-25-10-7-17(15-31-25)20-14-22-18(16-32-34(22)26-6-4-5-11-36-26)12-24(20)37-23-9-8-19(30)13-21(23)29/h7-10,12-16,26H,4-6,11,30H2,1-3H3,(H,31,33,35).
What are the key properties of tert-butyl N-[5-[5-(4-amino-2-fluorophenoxy)-1-(oxan-2-yl)indazol-6-yl]-2-pyridinyl]carbamate?
tert-butyl N-[5-[5-(4-amino-2-fluorophenoxy)-1-(oxan-2-yl)indazol-6-yl]-2-pyridinyl]carbamate has a molecular weight of 519.58 g/mol, XLogP of 6.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[5-(4-amino-2-fluorophenoxy)-1-(oxan-2-yl)indazol-6-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 90827829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).