tert-butyl N-(azetidin-3-yl)-N-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]carbamate

C21H23BrN6O3 — CID 91188743

IUPACtert-butyl N-(azetidin-3-yl)-N-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N(c1c(Br)cnc2[nH]cc(NC(=O)c3cccnc3)c12)C1CNC1
InChIInChI=1S/C21H23BrN6O3/c1-21(2,3)31-20(30)28(13-8-24-9-13)17-14(22)10-25-18-16(17)15(11-26-18)27-19(29)12-5-4-6-23-7-12/h4-7,10-11,13,24H,8-9H2,1-3H3,(H,25,26)(H,27,29)
InChIKeyCFSSOZKPRFDERJ-UHFFFAOYSA-N
MW487.36 g/mol
LogP3.69
Rot. Bonds4

About tert-butyl N-(azetidin-3-yl)-N-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]carbamate

tert-butyl N-(azetidin-3-yl)-N-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]carbamate (PubChem CID 91188743) has the molecular formula C21H23BrN6O3 and a molecular weight of 487.36 g/mol. Its IUPAC name is tert-butyl N-(azetidin-3-yl)-N-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(azetidin-3-yl)-N-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]carbamate
PubChem CID91188743
Molecular FormulaC21H23BrN6O3
Molecular Weight487.36 g/mol
Exact Mass486.10
IUPAC Nametert-butyl N-(azetidin-3-yl)-N-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N(c1c(Br)cnc2[nH]cc(NC(=O)c3cccnc3)c12)C1CNC1
InChIInChI=1S/C21H23BrN6O3/c1-21(2,3)31-20(30)28(13-8-24-9-13)17-14(22)10-25-18-16(17)15(11-26-18)27-19(29)12-5-4-6-23-7-12/h4-7,10-11,13,24H,8-9H2,1-3H3,(H,25,26)(H,27,29)
InChIKeyCFSSOZKPRFDERJ-UHFFFAOYSA-N
XLogP3.69
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.36
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[5-bromo-3-[(6-methylpyridine-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate
CID 91337423
tert-butyl N-[5-bromo-3-[(5-methylpyridine-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate
CID 90885671
tert-butyl N-[5-bromo-3-[(2-cyanoacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate
CID 90893718
N-[5-bromo-4-[(3R)-3-[cyclopropyl(methyl)amino]piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 67045110
N-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide;hydrochloride
CID 67045272
[1-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid
CID 67045027
[3-[4-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]carbamic acid
CID 68760836
tert-butyl 5-bromo-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate
CID 67045305
N-(2-tert-butylphenyl)pyridine-3-carboxamide
CID 1244993
tert-butyl N-[1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 67080983
tert-butyl pyridine-3-carboxylate;ethane
CID 174774588
N-(6-bromo-2-methyl-3-pyridinyl)pyridine-3-carboxamide
CID 103909634

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(azetidin-3-yl)-N-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]carbamate?
The IUPAC name of tert-butyl N-(azetidin-3-yl)-N-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]carbamate (CID 91188743) is tert-butyl N-(azetidin-3-yl)-N-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-(azetidin-3-yl)-N-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-(azetidin-3-yl)-N-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]carbamate is CC(C)(C)OC(=O)N(c1c(Br)cnc2[nH]cc(NC(=O)c3cccnc3)c12)C1CNC1.
What is the InChIKey of tert-butyl N-(azetidin-3-yl)-N-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]carbamate?
The InChIKey is CFSSOZKPRFDERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN6O3/c1-21(2,3)31-20(30)28(13-8-24-9-13)17-14(22)10-25-18-16(17)15(11-26-18)27-19(29)12-5-4-6-23-7-12/h4-7,10-11,13,24H,8-9H2,1-3H3,(H,25,26)(H,27,29).
What are the key properties of tert-butyl N-(azetidin-3-yl)-N-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]carbamate?
tert-butyl N-(azetidin-3-yl)-N-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]carbamate has a molecular weight of 487.36 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(azetidin-3-yl)-N-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]carbamate is sourced from PubChem (CID 91188743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).