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

C21H21BrClN5O3 — CID 68759533

IUPAC[1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamic acid
SMILESO=C(O)NC(Cc1ccc(Cl)cc1)C(=O)N1CCN(c2c(Br)cnc3[nH]ccc23)CC1
InChIInChI=1S/C21H21BrClN5O3/c22-16-12-25-19-15(5-6-24-19)18(16)27-7-9-28(10-8-27)20(29)17(26-21(30)31)11-13-1-3-14(23)4-2-13/h1-6,12,17,26H,7-11H2,(H,24,25)(H,30,31)
InChIKeyAGTIWESGGDRMFS-UHFFFAOYSA-N
MW506.79 g/mol
LogP3.51
Rot. Bonds5

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

[1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamic acid (PubChem CID 68759533) has the molecular formula C21H21BrClN5O3 and a molecular weight of 506.79 g/mol. Its IUPAC name is [1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamic acid
PubChem CID68759533
Molecular FormulaC21H21BrClN5O3
Molecular Weight506.79 g/mol
Exact Mass505.05
IUPAC Name[1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamic acid
SMILESO=C(O)NC(Cc1ccc(Cl)cc1)C(=O)N1CCN(c2c(Br)cnc3[nH]ccc23)CC1
InChIInChI=1S/C21H21BrClN5O3/c22-16-12-25-19-15(5-6-24-19)18(16)27-7-9-28(10-8-27)20(29)17(26-21(30)31)11-13-1-3-14(23)4-2-13/h1-6,12,17,26H,7-11H2,(H,24,25)(H,30,31)
InChIKeyAGTIWESGGDRMFS-UHFFFAOYSA-N
XLogP3.51
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.79
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)propan-1-one
CID 174623019
methyl 4-[4-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 68765218
tert-butyl N-[1-[4-(5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate
CID 68758741
2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-cyclohexylethanone
CID 68762031
2-amino-3-(4-chlorophenyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 59395903
(2R)-2-(aminomethyl)-3-(4-chlorophenyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 52947428
2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one
CID 68761911
2-(4-chlorophenyl)-1-[4-[5-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
CID 68779872
2-(4-chlorophenyl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone
CID 68760832
2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one
CID 68783106
[2-(4-chlorophenyl)-3-oxo-3-[4-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propyl]-propan-2-ylcarbamic acid
CID 68760509
2-amino-3-(4-chlorophenyl)-1-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one
CID 68762559

Frequently Asked Questions

What is the IUPAC name of [1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamic acid (CID 68759533) is [1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamic acid is O=C(O)NC(Cc1ccc(Cl)cc1)C(=O)N1CCN(c2c(Br)cnc3[nH]ccc23)CC1.
What is the InChIKey of [1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamic acid?
The InChIKey is AGTIWESGGDRMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClN5O3/c22-16-12-25-19-15(5-6-24-19)18(16)27-7-9-28(10-8-27)20(29)17(26-21(30)31)11-13-1-3-14(23)4-2-13/h1-6,12,17,26H,7-11H2,(H,24,25)(H,30,31).
What are the key properties of [1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamic acid?
[1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamic acid has a molecular weight of 506.79 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 68759533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).