tert-butyl 5-bromo-6-fluoro-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate

C21H22BrFN4O3 — CID 90400577

IUPACtert-butyl 5-bromo-6-fluoro-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2ccnc(N3CCOCC3)c2)c2cc(Br)c(F)cc21
InChIInChI=1S/C21H22BrFN4O3/c1-21(2,3)30-20(28)27-17-12-16(23)15(22)11-14(17)19(25-27)13-4-5-24-18(10-13)26-6-8-29-9-7-26/h4-5,10-12H,6-9H2,1-3H3
InChIKeyDRAHHOYARROLMN-UHFFFAOYSA-N
MW477.33 g/mol
LogP4.62
Rot. Bonds2

About tert-butyl 5-bromo-6-fluoro-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate

tert-butyl 5-bromo-6-fluoro-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate (PubChem CID 90400577) has the molecular formula C21H22BrFN4O3 and a molecular weight of 477.33 g/mol. Its IUPAC name is tert-butyl 5-bromo-6-fluoro-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-6-fluoro-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate
PubChem CID90400577
Molecular FormulaC21H22BrFN4O3
Molecular Weight477.33 g/mol
Exact Mass476.09
IUPAC Nametert-butyl 5-bromo-6-fluoro-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2ccnc(N3CCOCC3)c2)c2cc(Br)c(F)cc21
InChIInChI=1S/C21H22BrFN4O3/c1-21(2,3)30-20(28)27-17-12-16(23)15(22)11-14(17)19(25-27)13-4-5-24-18(10-13)26-6-8-29-9-7-26/h4-5,10-12H,6-9H2,1-3H3
InChIKeyDRAHHOYARROLMN-UHFFFAOYSA-N
XLogP4.62
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.33
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-6-fluoro-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-bromo-6-fluoro-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate (CID 90400577) is tert-butyl 5-bromo-6-fluoro-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-6-fluoro-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-6-fluoro-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(-c2ccnc(N3CCOCC3)c2)c2cc(Br)c(F)cc21.
What is the InChIKey of tert-butyl 5-bromo-6-fluoro-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate?
The InChIKey is DRAHHOYARROLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN4O3/c1-21(2,3)30-20(28)27-17-12-16(23)15(22)11-14(17)19(25-27)13-4-5-24-18(10-13)26-6-8-29-9-7-26/h4-5,10-12H,6-9H2,1-3H3.
What are the key properties of tert-butyl 5-bromo-6-fluoro-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate?
tert-butyl 5-bromo-6-fluoro-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate has a molecular weight of 477.33 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-6-fluoro-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate is sourced from PubChem (CID 90400577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).