1-(3-bromophenyl)-2,5-dimethyl-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]pyrrole-3-carboxamide

C22H22BrN5O2 — CID 60544873

IUPAC1-(3-bromophenyl)-2,5-dimethyl-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)c(C)n1-c1cccc(Br)c1
InChIInChI=1S/C22H22BrN5O2/c1-14-10-19(15(2)28(14)18-5-3-4-16(23)11-18)22(30)26-17-6-7-20(25-12-17)27-9-8-24-21(29)13-27/h3-7,10-12H,8-9,13H2,1-2H3,(H,24,29)(H,26,30)
InChIKeyLEPLOEFSJCFOFB-UHFFFAOYSA-N
MW468.36 g/mol
LogP3.44
Rot. Bonds4

About 1-(3-bromophenyl)-2,5-dimethyl-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]pyrrole-3-carboxamide

1-(3-bromophenyl)-2,5-dimethyl-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]pyrrole-3-carboxamide (PubChem CID 60544873) has the molecular formula C22H22BrN5O2 and a molecular weight of 468.36 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2,5-dimethyl-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-2,5-dimethyl-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]pyrrole-3-carboxamide
PubChem CID60544873
Molecular FormulaC22H22BrN5O2
Molecular Weight468.36 g/mol
Exact Mass467.10
IUPAC Name1-(3-bromophenyl)-2,5-dimethyl-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)c(C)n1-c1cccc(Br)c1
InChIInChI=1S/C22H22BrN5O2/c1-14-10-19(15(2)28(14)18-5-3-4-16(23)11-18)22(30)26-17-6-7-20(25-12-17)27-9-8-24-21(29)13-27/h3-7,10-12H,8-9,13H2,1-2H3,(H,24,29)(H,26,30)
InChIKeyLEPLOEFSJCFOFB-UHFFFAOYSA-N
XLogP3.44
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.36
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-chloro-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzamide
CID 60511463
4-bromo-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzamide
CID 38941033
2-methoxy-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]pyridine-3-carboxamide
CID 38940028
N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]pyridine-2-carboxamide
CID 38941036
3-iodo-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzamide
CID 38940951
1-(3-bromophenyl)-2,5-dimethyl-N-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 52708985
2-(3-methoxyphenyl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]acetamide
CID 34599898
5-(4-fluorophenyl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]-1H-pyrazole-4-carboxamide
CID 38940282
4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzamide
CID 38940142
1-(3-bromophenyl)-N-(3-carbamoyl-4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 55912306
trans-(1R,2R)-2-(4-bromophenyl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]cyclopropane-1-carboxamide
CID 97011933
4-(2-methylsulfanylimidazol-1-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzamide
CID 51117639

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2,5-dimethyl-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]pyrrole-3-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-2,5-dimethyl-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]pyrrole-3-carboxamide (CID 60544873) is 1-(3-bromophenyl)-2,5-dimethyl-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-2,5-dimethyl-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]pyrrole-3-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-2,5-dimethyl-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]pyrrole-3-carboxamide is Cc1cc(C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)c(C)n1-c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-2,5-dimethyl-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]pyrrole-3-carboxamide?
The InChIKey is LEPLOEFSJCFOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O2/c1-14-10-19(15(2)28(14)18-5-3-4-16(23)11-18)22(30)26-17-6-7-20(25-12-17)27-9-8-24-21(29)13-27/h3-7,10-12H,8-9,13H2,1-2H3,(H,24,29)(H,26,30).
What are the key properties of 1-(3-bromophenyl)-2,5-dimethyl-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]pyrrole-3-carboxamide?
1-(3-bromophenyl)-2,5-dimethyl-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]pyrrole-3-carboxamide has a molecular weight of 468.36 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2,5-dimethyl-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]pyrrole-3-carboxamide is sourced from PubChem (CID 60544873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).