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

C17H17BrN4O2 — CID 86634451

IUPACtert-butyl N-[5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cnc3[nH]cc(Br)c3c2)cn1
InChIInChI=1S/C17H17BrN4O2/c1-17(2,3)24-16(23)22-14-5-4-10(7-19-14)11-6-12-13(18)9-21-15(12)20-8-11/h4-9H,1-3H3,(H,20,21)(H,19,22,23)
InChIKeyPQVNSPIDAZCQRL-UHFFFAOYSA-N
MW389.25 g/mol
LogP4.73
Rot. Bonds2

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

tert-butyl N-[5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]carbamate (PubChem CID 86634451) has the molecular formula C17H17BrN4O2 and a molecular weight of 389.25 g/mol. Its IUPAC name is tert-butyl N-[5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]carbamate
PubChem CID86634451
Molecular FormulaC17H17BrN4O2
Molecular Weight389.25 g/mol
Exact Mass388.05
IUPAC Nametert-butyl N-[5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cnc3[nH]cc(Br)c3c2)cn1
InChIInChI=1S/C17H17BrN4O2/c1-17(2,3)24-16(23)22-14-5-4-10(7-19-14)11-6-12-13(18)9-21-15(12)20-8-11/h4-9H,1-3H3,(H,20,21)(H,19,22,23)
InChIKeyPQVNSPIDAZCQRL-UHFFFAOYSA-N
XLogP4.73
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]acetamide
CID 11952607
4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-ethylpyrimidin-2-ylamine
CID 25164971
(E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(2-pyridin-4-ylethyl)prop-2-enamide
CID 134138839
(E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(2-pyridin-3-ylethyl)prop-2-enamide
CID 134140139
N-benzyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
CID 155519937
(E)-N-(pyridin-4-ylmethyl)-3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide
CID 155520850
(E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 155529891
(E)-N-(pyridin-4-ylmethyl)-3-(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide
CID 155544525
(E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 155565896
5-bromo-3-phenyl-1H-pyrrolo[2,3-b]pyridine
CID 49830292
N-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]prop-2-ynamide
CID 86299972
N-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]pent-2-ynamide
CID 86299973

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]carbamate (CID 86634451) is tert-butyl N-[5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2cnc3[nH]cc(Br)c3c2)cn1.
What is the InChIKey of tert-butyl N-[5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]carbamate?
The InChIKey is PQVNSPIDAZCQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O2/c1-17(2,3)24-16(23)22-14-5-4-10(7-19-14)11-6-12-13(18)9-21-15(12)20-8-11/h4-9H,1-3H3,(H,20,21)(H,19,22,23).
What are the key properties of tert-butyl N-[5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]carbamate?
tert-butyl N-[5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]carbamate has a molecular weight of 389.25 g/mol, XLogP of 4.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]carbamate is sourced from PubChem (CID 86634451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).