tert-butyl 2-[[4-(3-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate

C21H23BrN4O3 — CID 170762220

IUPACtert-butyl 2-[[4-(3-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC1COc1cnccc1-c1[nH]c2cccnc2c1Br
InChIInChI=1S/C21H23BrN4O3/c1-21(2,3)29-20(27)26-10-7-13(26)12-28-16-11-23-9-6-14(16)18-17(22)19-15(25-18)5-4-8-24-19/h4-6,8-9,11,13,25H,7,10,12H2,1-3H3
InChIKeyMQHNJLQQCXRPED-UHFFFAOYSA-N
MW459.34 g/mol
LogP4.78
Rot. Bonds4

About tert-butyl 2-[[4-(3-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate

tert-butyl 2-[[4-(3-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate (PubChem CID 170762220) has the molecular formula C21H23BrN4O3 and a molecular weight of 459.34 g/mol. Its IUPAC name is tert-butyl 2-[[4-(3-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(3-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
PubChem CID170762220
Molecular FormulaC21H23BrN4O3
Molecular Weight459.34 g/mol
Exact Mass458.10
IUPAC Nametert-butyl 2-[[4-(3-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC1COc1cnccc1-c1[nH]c2cccnc2c1Br
InChIInChI=1S/C21H23BrN4O3/c1-21(2,3)29-20(27)26-10-7-13(26)12-28-16-11-23-9-6-14(16)18-17(22)19-15(25-18)5-4-8-24-19/h4-6,8-9,11,13,25H,7,10,12H2,1-3H3
InChIKeyMQHNJLQQCXRPED-UHFFFAOYSA-N
XLogP4.78
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[[4-(3-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 175987201
tert-butyl 2-[[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 170762206
tert-butyl 2-[[4-(1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 170762456
tert-butyl (2S)-2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
CID 170762552
tert-butyl (2S)-2-[[4-[3-(3-ethynylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
CID 170762584
tert-butyl (2S)-2-[[4-[3-[3-(difluoromethoxy)-4-fluorophenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
CID 170762423
tert-butyl (2S)-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]-2,5-dihydropyrrole-1-carboxylate
CID 170762464
tert-butyl (2R)-2-[[4-(3-iodo-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 163224074
tert-butyl (2R)-2-[[4-(3-iodo-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 169185619
tert-butyl (2R)-2-[[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 163224297
tert-butyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 97172907
tert-butyl (2R)-2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydroindol-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 169185610

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(3-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[4-(3-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate (CID 170762220) is tert-butyl 2-[[4-(3-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-(3-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-(3-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC1COc1cnccc1-c1[nH]c2cccnc2c1Br.
What is the InChIKey of tert-butyl 2-[[4-(3-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?
The InChIKey is MQHNJLQQCXRPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O3/c1-21(2,3)29-20(27)26-10-7-13(26)12-28-16-11-23-9-6-14(16)18-17(22)19-15(25-18)5-4-8-24-19/h4-6,8-9,11,13,25H,7,10,12H2,1-3H3.
What are the key properties of tert-butyl 2-[[4-(3-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?
tert-butyl 2-[[4-(3-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 459.34 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(3-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 170762220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).