1-(6-bromo-2-pyridinyl)-2-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]ethanone

C21H22BrN5O2 — CID 147073865

IUPAC1-(6-bromo-2-pyridinyl)-2-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]ethanone
SMILESCN1CCN(C(=O)Cn2cc3cc(CC(=O)c4cccc(Br)n4)ccc3n2)CC1
InChIInChI=1S/C21H22BrN5O2/c1-25-7-9-26(10-8-25)21(29)14-27-13-16-11-15(5-6-17(16)24-27)12-19(28)18-3-2-4-20(22)23-18/h2-6,11,13H,7-10,12,14H2,1H3
InChIKeyBFORJKYHTFBJAW-UHFFFAOYSA-N
MW456.34 g/mol
LogP2.39
Rot. Bonds5

About 1-(6-bromo-2-pyridinyl)-2-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]ethanone

1-(6-bromo-2-pyridinyl)-2-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]ethanone (PubChem CID 147073865) has the molecular formula C21H22BrN5O2 and a molecular weight of 456.34 g/mol. Its IUPAC name is 1-(6-bromo-2-pyridinyl)-2-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]ethanone.

Molecular Properties

Compound Name1-(6-bromo-2-pyridinyl)-2-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]ethanone
PubChem CID147073865
Molecular FormulaC21H22BrN5O2
Molecular Weight456.34 g/mol
Exact Mass455.10
IUPAC Name1-(6-bromo-2-pyridinyl)-2-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]ethanone
SMILESCN1CCN(C(=O)Cn2cc3cc(CC(=O)c4cccc(Br)n4)ccc3n2)CC1
InChIInChI=1S/C21H22BrN5O2/c1-25-7-9-26(10-8-25)21(29)14-27-13-16-11-15(5-6-17(16)24-27)12-19(28)18-3-2-4-20(22)23-18/h2-6,11,13H,7-10,12,14H2,1H3
InChIKeyBFORJKYHTFBJAW-UHFFFAOYSA-N
XLogP2.39
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Danicopan
CID 118323590
1H-Indazole-3-carboxamide, 1-(1-methylethyl)-N-((1-(2-(2-pyridinyl)ethyl)-4-piperidinyl)methyl)-, monohydrochloride
CID 21252903
(3-Bromopyrazolo[1,5-a]pyridin-2-yl)-[4-[2-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone
CID 57391358
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-(2-oxo-2-piperazin-1-ylethyl)indole-3-carboxamide
CID 66576450
5-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indole-2-carboxamide
CID 70675044
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
CID 70922234
N-methyl-8-(1-methylindazol-5-yl)-1,6-naphthyridine-2-carboxamide
CID 118660811
[2-(5-methyl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-phenylmethanone
CID 140268006
[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(3-methylphenyl)methanone
CID 140268009
US11597728, Example 101
CID 168058532
3,6-dimethyl-N-(2-phenylpyrazolo[1,5-a]pyridin-6-yl)pyridine-2-carboxamide
CID 165368508
6-bromo-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-phenyl-4-quinolinecarboxamide
CID 4380857

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-pyridinyl)-2-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]ethanone?
The IUPAC name of 1-(6-bromo-2-pyridinyl)-2-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]ethanone (CID 147073865) is 1-(6-bromo-2-pyridinyl)-2-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]ethanone.
What is the SMILES notation for 1-(6-bromo-2-pyridinyl)-2-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]ethanone?
The canonical SMILES for 1-(6-bromo-2-pyridinyl)-2-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]ethanone is CN1CCN(C(=O)Cn2cc3cc(CC(=O)c4cccc(Br)n4)ccc3n2)CC1.
What is the InChIKey of 1-(6-bromo-2-pyridinyl)-2-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]ethanone?
The InChIKey is BFORJKYHTFBJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O2/c1-25-7-9-26(10-8-25)21(29)14-27-13-16-11-15(5-6-17(16)24-27)12-19(28)18-3-2-4-20(22)23-18/h2-6,11,13H,7-10,12,14H2,1H3.
What are the key properties of 1-(6-bromo-2-pyridinyl)-2-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]ethanone?
1-(6-bromo-2-pyridinyl)-2-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]ethanone has a molecular weight of 456.34 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2-pyridinyl)-2-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]ethanone is sourced from PubChem (CID 147073865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).