tert-butyl 2-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate

C19H21BrN4O2S — CID 59239692

IUPACtert-butyl 2-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nc(-c2c[nH]c3ncc(Br)cc23)cs1
InChIInChI=1S/C19H21BrN4O2S/c1-19(2,3)26-18(25)24-6-4-5-15(24)17-23-14(10-27-17)13-9-22-16-12(13)7-11(20)8-21-16/h7-10,15H,4-6H2,1-3H3,(H,21,22)
InChIKeyQFQNOBVPRNZGQI-UHFFFAOYSA-N
MW449.37 g/mol
LogP5.52
Rot. Bonds2

About tert-butyl 2-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 59239692) has the molecular formula C19H21BrN4O2S and a molecular weight of 449.37 g/mol. Its IUPAC name is tert-butyl 2-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID59239692
Molecular FormulaC19H21BrN4O2S
Molecular Weight449.37 g/mol
Exact Mass448.06
IUPAC Nametert-butyl 2-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nc(-c2c[nH]c3ncc(Br)cc23)cs1
InChIInChI=1S/C19H21BrN4O2S/c1-19(2,3)26-18(25)24-6-4-5-15(24)17-23-14(10-27-17)13-9-22-16-12(13)7-11(20)8-21-16/h7-10,15H,4-6H2,1-3H3,(H,21,22)
InChIKeyQFQNOBVPRNZGQI-UHFFFAOYSA-N
XLogP5.52
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.37
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate (CID 59239692) is tert-butyl 2-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1nc(-c2c[nH]c3ncc(Br)cc23)cs1.
What is the InChIKey of tert-butyl 2-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is QFQNOBVPRNZGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O2S/c1-19(2,3)26-18(25)24-6-4-5-15(24)17-23-14(10-27-17)13-9-22-16-12(13)7-11(20)8-21-16/h7-10,15H,4-6H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl 2-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 449.37 g/mol, XLogP of 5.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59239692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).