tert-butyl 4-(6-amino-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C17H21BrN4O2 — CID 122602791

IUPACtert-butyl 4-(6-amino-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2c[nH]c3nc(N)c(Br)cc23)CC1
InChIInChI=1S/C17H21BrN4O2/c1-17(2,3)24-16(23)22-6-4-10(5-7-22)12-9-20-15-11(12)8-13(18)14(19)21-15/h4,8-9H,5-7H2,1-3H3,(H3,19,20,21)
InChIKeyYVNJTAUXFGLBTE-UHFFFAOYSA-N
MW393.29 g/mol
LogP3.93
Rot. Bonds1

About tert-butyl 4-(6-amino-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(6-amino-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 122602791) has the molecular formula C17H21BrN4O2 and a molecular weight of 393.29 g/mol. Its IUPAC name is tert-butyl 4-(6-amino-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-amino-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID122602791
Molecular FormulaC17H21BrN4O2
Molecular Weight393.29 g/mol
Exact Mass392.08
IUPAC Nametert-butyl 4-(6-amino-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2c[nH]c3nc(N)c(Br)cc23)CC1
InChIInChI=1S/C17H21BrN4O2/c1-17(2,3)24-16(23)22-6-4-10(5-7-22)12-9-20-15-11(12)8-13(18)14(19)21-15/h4,8-9H,5-7H2,1-3H3,(H3,19,20,21)
InChIKeyYVNJTAUXFGLBTE-UHFFFAOYSA-N
XLogP3.93
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(5-bromo-7-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59600656
tert-butyl 4-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162749502
tert-butyl 4-(2-amino-5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155425853
tert-butyl 4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162749434
tert-butyl 4-[5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122602748
tert-butyl 4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 12072032
tert-butyl 4-[5-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122603059
methyl 4-amino-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate
CID 121408974
tert-butyl 4-[(4E,5E)-5-ethylidene-4-(1-methoxyprop-2-enylidene)-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 89450143
tert-butyl 4-(4-amino-2-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162725975
tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90326965
tert-butyl 4-[5-[2-[(3-cyanophenyl)methoxy]-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162202100

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-amino-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-amino-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 122602791) is tert-butyl 4-(6-amino-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-amino-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-amino-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2c[nH]c3nc(N)c(Br)cc23)CC1.
What is the InChIKey of tert-butyl 4-(6-amino-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is YVNJTAUXFGLBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O2/c1-17(2,3)24-16(23)22-6-4-10(5-7-22)12-9-20-15-11(12)8-13(18)14(19)21-15/h4,8-9H,5-7H2,1-3H3,(H3,19,20,21).
What are the key properties of tert-butyl 4-(6-amino-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(6-amino-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 393.29 g/mol, XLogP of 3.93, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-amino-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 122602791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).