5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N,N-dimethylbenzamide;(5-bromo-2-fluorophenyl)-(1H-pyrrol-2-yl)methanone;5-bromo-3-(1H-pyrrol-2-yl)-1H-indazole;5-pyridin-3-yl-3-(1H-pyrrol-2-yl)-1H-indazole

C54H40Br4F3N9O4 — CID 158151177

IUPAC5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N,N-dimethylbenzamide;(5-bromo-2-fluorophenyl)-(1H-pyrrol-2-yl)methanone;5-bromo-3-(1H-pyrrol-2-yl)-1H-indazole;5-pyridin-3-yl-3-(1H-pyrrol-2-yl)-1H-indazole
SMILESBrc1ccc2[nH]nc(-c3ccc[nH]3)c2c1.CN(C)C(=O)c1cc(Br)ccc1F.O=C(O)c1cc(Br)ccc1F.O=C(c1ccc[nH]1)c1cc(Br)ccc1F.c1cncc(-c2ccc3[nH]nc(-c4ccc[nH]4)c3c2)c1
InChIInChI=1S/C16H12N4.C11H7BrFNO.C11H8BrN3.C9H9BrFNO.C7H4BrFO2/c1-3-12(10-17-7-1)11-5-6-14-13(9-11)16(20-19-14)15-4-2-8-18-15;12-7-3-4-9(13)8(6-7)11(15)10-2-1-5-14-10;12-7-3-4-9-8(6-7)11(15-14-9)10-2-1-5-13-10;1-12(2)9(13)7-5-6(10)3-4-8(7)11;8-4-1-2-6(9)5(3-4)7(10)11/h1-10,18H,(H,19,20);1-6,14H;1-6,13H,(H,14,15);3-5H,1-2H3;1-3H,(H,10,11)
InChIKeyFVDAPRXHDMKOIV-UHFFFAOYSA-N
MW1255.58 g/mol
LogP14.66
Rot. Bonds7

About 5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N,N-dimethylbenzamide;(5-bromo-2-fluorophenyl)-(1H-pyrrol-2-yl)methanone;5-bromo-3-(1H-pyrrol-2-yl)-1H-indazole;5-pyridin-3-yl-3-(1H-pyrrol-2-yl)-1H-indazole

5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N,N-dimethylbenzamide;(5-bromo-2-fluorophenyl)-(1H-pyrrol-2-yl)methanone;5-bromo-3-(1H-pyrrol-2-yl)-1H-indazole;5-pyridin-3-yl-3-(1H-pyrrol-2-yl)-1H-indazole (PubChem CID 158151177) has the molecular formula C54H40Br4F3N9O4 and a molecular weight of 1255.58 g/mol. Its IUPAC name is 5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N,N-dimethylbenzamide;(5-bromo-2-fluorophenyl)-(1H-pyrrol-2-yl)methanone;5-bromo-3-(1H-pyrrol-2-yl)-1H-indazole;5-pyridin-3-yl-3-(1H-pyrrol-2-yl)-1H-indazole.

Molecular Properties

Compound Name5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N,N-dimethylbenzamide;(5-bromo-2-fluorophenyl)-(1H-pyrrol-2-yl)methanone;5-bromo-3-(1H-pyrrol-2-yl)-1H-indazole;5-pyridin-3-yl-3-(1H-pyrrol-2-yl)-1H-indazole
PubChem CID158151177
Molecular FormulaC54H40Br4F3N9O4
Molecular Weight1255.58 g/mol
Exact Mass1250.99
IUPAC Name5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N,N-dimethylbenzamide;(5-bromo-2-fluorophenyl)-(1H-pyrrol-2-yl)methanone;5-bromo-3-(1H-pyrrol-2-yl)-1H-indazole;5-pyridin-3-yl-3-(1H-pyrrol-2-yl)-1H-indazole
SMILESBrc1ccc2[nH]nc(-c3ccc[nH]3)c2c1.CN(C)C(=O)c1cc(Br)ccc1F.O=C(O)c1cc(Br)ccc1F.O=C(c1ccc[nH]1)c1cc(Br)ccc1F.c1cncc(-c2ccc3[nH]nc(-c4ccc[nH]4)c3c2)c1
InChIInChI=1S/C16H12N4.C11H7BrFNO.C11H8BrN3.C9H9BrFNO.C7H4BrFO2/c1-3-12(10-17-7-1)11-5-6-14-13(9-11)16(20-19-14)15-4-2-8-18-15;12-7-3-4-9(13)8(6-7)11(15)10-2-1-5-14-10;12-7-3-4-9-8(6-7)11(15-14-9)10-2-1-5-13-10;1-12(2)9(13)7-5-6(10)3-4-8(7)11;8-4-1-2-6(9)5(3-4)7(10)11/h1-10,18H,(H,19,20);1-6,14H;1-6,13H,(H,14,15);3-5H,1-2H3;1-3H,(H,10,11)
InChIKeyFVDAPRXHDMKOIV-UHFFFAOYSA-N
XLogP14.66
TPSA192.30 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001255.58
LogP ≤ 514.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

1-bromo-3-(trifluoromethyl)benzene;1-(1H-indazol-5-yl)ethanone;1-(3-methylphenyl)indazole-5-carboxylic acid;1-[1-(3-methylphenyl)indazol-5-yl]ethanone;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;2-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid;1-[2-[3-(trifluoromethyl)phenyl]indazol-5-yl]ethanone
CID 157433074
1-bromo-3-(trifluoromethyl)benzene;1-(1H-indazol-5-yl)ethanone;1-(3-methylphenyl)indole-5-carboxylic acid;1-[1-(3-methylphenyl)indol-5-yl]ethanone;trans-(1R,2R)-1,2-diethylcyclohexane;2-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid;1-[2-[3-(trifluoromethyl)phenyl]indazol-5-yl]ethanone
CID 158303325
5-bromo-1-(4-fluorophenyl)indazole;6-methyl-3-(2,2,2-trifluoroacetyl)-1H-pyrrolo[2,3-c]pyridin-7-one;6-methyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 158325446
1-bromo-3-(trifluoromethyl)benzene;1-(1H-indazol-5-yl)ethanone;1-(3-methylphenyl)indazole-5-carboxylic acid;1-[1-(3-methylphenyl)indazol-5-yl]ethanone;trans-(1R,2R)-1,2-diethylcyclohexane;2-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid;1-[2-[3-(trifluoromethyl)phenyl]indazol-5-yl]ethanone
CID 159635139
1-bromo-3-(trifluoromethyl)benzene;cis-(1S,2R)-1,2-diethylcyclohexane;1-(1H-indazol-5-yl)ethanone;1-(3-methylphenyl)indazole-5-carboxylic acid;1-[1-(3-methylphenyl)indazol-5-yl]ethanone;2-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid;1-[2-[3-(trifluoromethyl)phenyl]indazol-5-yl]ethanone
CID 159635140
5-bromo-1H-indazole;5-bromo-1-pyridin-3-ylindazole;2-iodoacetamide;pyridin-3-ylboronic acid;2-[3-[2,2,2-trifluoro-1-hydroxy-1-(1-pyridin-3-ylindazol-5-yl)ethyl]indol-1-yl]acetamide;2,2,2-trifluoro-1-(1H-indol-3-yl)ethanone;2,2,2-trifluoro-1-(1H-indol-3-yl)-1-(1-pyridin-3-ylindazol-5-yl)ethanol
CID 160786731
1-bromo-3-(trifluoromethyl)benzene;1-(1H-indazol-5-yl)ethanone;methane;1-[1-(5-methylcyclohexa-1,3,5-trien-1-yl)indazol-5-yl]ethanone;1-(3-methylphenyl)indazole-5-carboxylic acid;trans-(1R,2R)-1,2-diethylcyclohexane;2-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid;1-[2-[3-(trifluoromethyl)phenyl]indazol-5-yl]ethanone
CID 161348446
sodium;5-bromo-1-(4-fluorophenyl)indazole;3-bromoprop-1-ene;hydride;1H-indole;1-prop-2-enylindole;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1-prop-2-enylindol-3-yl)ethanol;bis(2,2,2-trifluoro-1-(1-prop-2-enylindol-3-yl)ethanone)
CID 161803125
1-bromo-3-(trifluoromethyl)benzene;1-(1H-indazol-5-yl)ethanone;methane;1-(3-methylphenyl)indazole-5-carboxylic acid;1-[1-(3-methylphenyl)indazol-5-yl]ethanone;trans-(1R,2R)-1,2-diethylcyclohexane;2-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid;1-[2-[3-(trifluoromethyl)phenyl]indazol-5-yl]ethanone
CID 162127826
acetic acid;4-bromo-N-(cyclohexylideneamino)aniline;6-bromo-9-ethyl-1,2,3,4-tetrahydrocarbazole;(4-bromophenyl)hydrazine;6-bromo-2,3,4,9-tetrahydro-1H-carbazole;cyclohexanone;deuterio(fluoro)methane;9-ethyl-6-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydrocarbazole;9-ethyl-5,6,7,8-tetrahydrocarbazole-3-carbaldehyde;3-(1H-pyrazol-5-yl)piperidine;hydrochloride
CID 157181701
5-bromo-1H-indazole-3-carboxylic acid;5-bromo-N-pyridin-3-yl-1H-indazole-3-carboxamide;ethane;(5-fluoro-3-pyridinyl)boronic acid;5-(5-fluoro-3-pyridinyl)-N-pyridin-3-yl-1H-indazole-3-carboxamide;2-iodo-2-methylpropane;methane;2-methylpropane;propane;pyridin-3-amine;tris(vanadium)
CID 157409353
6-bromo-1H-indole-2-carboxylic acid;6-bromo-N-pyridazin-4-yl-1H-indole-2-carboxamide;tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;6-[4-(1H-pyrazol-4-yl)anilino]-N-pyridazin-4-yl-1H-indole-2-carboxamide;pyridazin-4-amine
CID 157971371

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N,N-dimethylbenzamide;(5-bromo-2-fluorophenyl)-(1H-pyrrol-2-yl)methanone;5-bromo-3-(1H-pyrrol-2-yl)-1H-indazole;5-pyridin-3-yl-3-(1H-pyrrol-2-yl)-1H-indazole?
The IUPAC name of 5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N,N-dimethylbenzamide;(5-bromo-2-fluorophenyl)-(1H-pyrrol-2-yl)methanone;5-bromo-3-(1H-pyrrol-2-yl)-1H-indazole;5-pyridin-3-yl-3-(1H-pyrrol-2-yl)-1H-indazole (CID 158151177) is 5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N,N-dimethylbenzamide;(5-bromo-2-fluorophenyl)-(1H-pyrrol-2-yl)methanone;5-bromo-3-(1H-pyrrol-2-yl)-1H-indazole;5-pyridin-3-yl-3-(1H-pyrrol-2-yl)-1H-indazole.
What is the SMILES notation for 5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N,N-dimethylbenzamide;(5-bromo-2-fluorophenyl)-(1H-pyrrol-2-yl)methanone;5-bromo-3-(1H-pyrrol-2-yl)-1H-indazole;5-pyridin-3-yl-3-(1H-pyrrol-2-yl)-1H-indazole?
The canonical SMILES for 5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N,N-dimethylbenzamide;(5-bromo-2-fluorophenyl)-(1H-pyrrol-2-yl)methanone;5-bromo-3-(1H-pyrrol-2-yl)-1H-indazole;5-pyridin-3-yl-3-(1H-pyrrol-2-yl)-1H-indazole is Brc1ccc2[nH]nc(-c3ccc[nH]3)c2c1.CN(C)C(=O)c1cc(Br)ccc1F.O=C(O)c1cc(Br)ccc1F.O=C(c1ccc[nH]1)c1cc(Br)ccc1F.c1cncc(-c2ccc3[nH]nc(-c4ccc[nH]4)c3c2)c1.
What is the InChIKey of 5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N,N-dimethylbenzamide;(5-bromo-2-fluorophenyl)-(1H-pyrrol-2-yl)methanone;5-bromo-3-(1H-pyrrol-2-yl)-1H-indazole;5-pyridin-3-yl-3-(1H-pyrrol-2-yl)-1H-indazole?
The InChIKey is FVDAPRXHDMKOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4.C11H7BrFNO.C11H8BrN3.C9H9BrFNO.C7H4BrFO2/c1-3-12(10-17-7-1)11-5-6-14-13(9-11)16(20-19-14)15-4-2-8-18-15;12-7-3-4-9(13)8(6-7)11(15)10-2-1-5-14-10;12-7-3-4-9-8(6-7)11(15-14-9)10-2-1-5-13-10;1-12(2)9(13)7-5-6(10)3-4-8(7)11;8-4-1-2-6(9)5(3-4)7(10)11/h1-10,18H,(H,19,20);1-6,14H;1-6,13H,(H,14,15);3-5H,1-2H3;1-3H,(H,10,11).
What are the key properties of 5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N,N-dimethylbenzamide;(5-bromo-2-fluorophenyl)-(1H-pyrrol-2-yl)methanone;5-bromo-3-(1H-pyrrol-2-yl)-1H-indazole;5-pyridin-3-yl-3-(1H-pyrrol-2-yl)-1H-indazole?
5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N,N-dimethylbenzamide;(5-bromo-2-fluorophenyl)-(1H-pyrrol-2-yl)methanone;5-bromo-3-(1H-pyrrol-2-yl)-1H-indazole;5-pyridin-3-yl-3-(1H-pyrrol-2-yl)-1H-indazole has a molecular weight of 1255.58 g/mol, XLogP of 14.66, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N,N-dimethylbenzamide;(5-bromo-2-fluorophenyl)-(1H-pyrrol-2-yl)methanone;5-bromo-3-(1H-pyrrol-2-yl)-1H-indazole;5-pyridin-3-yl-3-(1H-pyrrol-2-yl)-1H-indazole is sourced from PubChem (CID 158151177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).