6-bromo-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylindazol-3-one;4-bromo-2,5-difluoro-N-methylbenzohydrazide

C24H19Br2F5N4O3 — CID 160963935

IUPAC6-bromo-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylindazol-3-one;4-bromo-2,5-difluoro-N-methylbenzohydrazide
SMILESCN(N)C(=O)c1cc(F)c(Br)cc1F.Cn1c(=O)c2cc(F)c(Br)cc2n1Cc1ccccc1OC(F)F
InChIInChI=1S/C16H12BrF3N2O2.C8H7BrF2N2O/c1-21-15(23)10-6-12(18)11(17)7-13(10)22(21)8-9-4-2-3-5-14(9)24-16(19)20;1-13(12)8(14)4-2-7(11)5(9)3-6(4)10/h2-7,16H,8H2,1H3;2-3H,12H2,1H3
InChIKeySXJFTZOPKCRBMF-UHFFFAOYSA-N
MW666.24 g/mol
LogP5.56
Rot. Bonds5

About 6-bromo-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylindazol-3-one;4-bromo-2,5-difluoro-N-methylbenzohydrazide

6-bromo-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylindazol-3-one;4-bromo-2,5-difluoro-N-methylbenzohydrazide (PubChem CID 160963935) has the molecular formula C24H19Br2F5N4O3 and a molecular weight of 666.24 g/mol. Its IUPAC name is 6-bromo-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylindazol-3-one;4-bromo-2,5-difluoro-N-methylbenzohydrazide.

Molecular Properties

Compound Name6-bromo-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylindazol-3-one;4-bromo-2,5-difluoro-N-methylbenzohydrazide
PubChem CID160963935
Molecular FormulaC24H19Br2F5N4O3
Molecular Weight666.24 g/mol
Exact Mass663.97
IUPAC Name6-bromo-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylindazol-3-one;4-bromo-2,5-difluoro-N-methylbenzohydrazide
SMILESCN(N)C(=O)c1cc(F)c(Br)cc1F.Cn1c(=O)c2cc(F)c(Br)cc2n1Cc1ccccc1OC(F)F
InChIInChI=1S/C16H12BrF3N2O2.C8H7BrF2N2O/c1-21-15(23)10-6-12(18)11(17)7-13(10)22(21)8-9-4-2-3-5-14(9)24-16(19)20;1-13(12)8(14)4-2-7(11)5(9)3-6(4)10/h2-7,16H,8H2,1H3;2-3H,12H2,1H3
InChIKeySXJFTZOPKCRBMF-UHFFFAOYSA-N
XLogP5.56
TPSA82.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.24
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-bromo-1-[[2-(difluoromethoxy)-5-(hydroxymethyl)phenyl]methyl]-5-fluoro-2-methylindazol-3-one
CID 122620899
6-chloro-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylpyrazolo[3,4-b]pyridin-3-one
CID 154488767
1-[[2-bromo-6-(difluoromethoxy)phenyl]methyl]-6-chloro-2-methylindazol-3-one
CID 122620516
6-(2,5-dichloro-4-pyridinyl)-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one
CID 122620371
6-bromo-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylbenzimidazole
CID 118108433
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperidin-1-ylpyrimidin-5-yl)indazol-3-one
CID 122629452
6-[6-(2-aminopropan-2-yl)-3-pyridinyl]-1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-2-methylindazol-3-one
CID 122620461
6-bromo-1-[[2-(difluoromethoxy)-5-(ethylaminomethyl)phenyl]methyl]-2-methylindazol-3-one
CID 122620327
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)indazol-3-one
CID 145171636
4-bromo-N-[[2-(difluoromethoxy)phenyl]methyl]-2,5-difluoroaniline
CID 107609590
7-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 122620469
1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methyl-6-[2-[(3R)-3-methylpiperazin-1-yl]pyrimidin-5-yl]indazol-3-one;[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] acetate;dihydrochloride
CID 157059892

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylindazol-3-one;4-bromo-2,5-difluoro-N-methylbenzohydrazide?
The IUPAC name of 6-bromo-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylindazol-3-one;4-bromo-2,5-difluoro-N-methylbenzohydrazide (CID 160963935) is 6-bromo-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylindazol-3-one;4-bromo-2,5-difluoro-N-methylbenzohydrazide.
What is the SMILES notation for 6-bromo-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylindazol-3-one;4-bromo-2,5-difluoro-N-methylbenzohydrazide?
The canonical SMILES for 6-bromo-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylindazol-3-one;4-bromo-2,5-difluoro-N-methylbenzohydrazide is CN(N)C(=O)c1cc(F)c(Br)cc1F.Cn1c(=O)c2cc(F)c(Br)cc2n1Cc1ccccc1OC(F)F.
What is the InChIKey of 6-bromo-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylindazol-3-one;4-bromo-2,5-difluoro-N-methylbenzohydrazide?
The InChIKey is SXJFTZOPKCRBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3N2O2.C8H7BrF2N2O/c1-21-15(23)10-6-12(18)11(17)7-13(10)22(21)8-9-4-2-3-5-14(9)24-16(19)20;1-13(12)8(14)4-2-7(11)5(9)3-6(4)10/h2-7,16H,8H2,1H3;2-3H,12H2,1H3.
What are the key properties of 6-bromo-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylindazol-3-one;4-bromo-2,5-difluoro-N-methylbenzohydrazide?
6-bromo-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylindazol-3-one;4-bromo-2,5-difluoro-N-methylbenzohydrazide has a molecular weight of 666.24 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylindazol-3-one;4-bromo-2,5-difluoro-N-methylbenzohydrazide is sourced from PubChem (CID 160963935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).