[3-[4-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]carbamic acid

C21H22BrN7O4 — CID 68760836

IUPAC[3-[4-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]carbamic acid
SMILESO=C(O)NCCC(=O)N1CCN(c2c(Br)cnc3[nH]cc(NC(=O)c4cccnc4)c23)CC1
InChIInChI=1S/C21H22BrN7O4/c22-14-11-25-19-17(15(12-26-19)27-20(31)13-2-1-4-23-10-13)18(14)29-8-6-28(7-9-29)16(30)3-5-24-21(32)33/h1-2,4,10-12,24H,3,5-9H2,(H,25,26)(H,27,31)(H,32,33)
InChIKeyITDOZCDPZAWTHL-UHFFFAOYSA-N
MW516.36 g/mol
LogP2.28
Rot. Bonds6

About [3-[4-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]carbamic acid

[3-[4-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]carbamic acid (PubChem CID 68760836) has the molecular formula C21H22BrN7O4 and a molecular weight of 516.36 g/mol. Its IUPAC name is [3-[4-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]carbamic acid.

Molecular Properties

Compound Name[3-[4-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]carbamic acid
PubChem CID68760836
Molecular FormulaC21H22BrN7O4
Molecular Weight516.36 g/mol
Exact Mass515.09
IUPAC Name[3-[4-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]carbamic acid
SMILESO=C(O)NCCC(=O)N1CCN(c2c(Br)cnc3[nH]cc(NC(=O)c4cccnc4)c23)CC1
InChIInChI=1S/C21H22BrN7O4/c22-14-11-25-19-17(15(12-26-19)27-20(31)13-2-1-4-23-10-13)18(14)29-8-6-28(7-9-29)16(30)3-5-24-21(32)33/h1-2,4,10-12,24H,3,5-9H2,(H,25,26)(H,27,31)(H,32,33)
InChIKeyITDOZCDPZAWTHL-UHFFFAOYSA-N
XLogP2.28
TPSA143.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.36
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid
CID 67045027
N-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide;hydrochloride
CID 67045272
[3-oxo-3-[4-[3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propyl]carbamic acid
CID 68761254
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-[5-bromo-4-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrazole-4-carboxamide
CID 59627012
N-(3-oxo-3-piperazin-1-ylpropyl)pyridine-3-carboxamide
CID 28709234
tert-butyl N-(azetidin-3-yl)-N-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]carbamate
CID 91188743
N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 90314829
tert-butyl N-[2-oxo-2-[4-[5-phenyl-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]ethyl]carbamate
CID 68764076
1-benzyl-N-(4-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazole-4-carboxamide
CID 71678969
N-[2-bromo-4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide
CID 67668609
[1-(pyridin-3-ylmethyl)pyrazol-4-yl] N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate
CID 129110858

Frequently Asked Questions

What is the IUPAC name of [3-[4-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]carbamic acid?
The IUPAC name of [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) is [3-[4-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]carbamic acid.
What is the SMILES notation for [3-[4-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]carbamic acid?
The canonical SMILES for [3-[4-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]carbamic acid is O=C(O)NCCC(=O)N1CCN(c2c(Br)cnc3[nH]cc(NC(=O)c4cccnc4)c23)CC1.
What is the InChIKey of [3-[4-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]carbamic acid?
The InChIKey is ITDOZCDPZAWTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN7O4/c22-14-11-25-19-17(15(12-26-19)27-20(31)13-2-1-4-23-10-13)18(14)29-8-6-28(7-9-29)16(30)3-5-24-21(32)33/h1-2,4,10-12,24H,3,5-9H2,(H,25,26)(H,27,31)(H,32,33).
What are the key properties of [3-[4-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]carbamic acid?
[3-[4-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]carbamic acid has a molecular weight of 516.36 g/mol, XLogP of 2.28, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]carbamic acid is sourced from PubChem (CID 68760836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).