6-bromo-1-[[2-(difluoromethoxy)-5-(hydroxymethyl)phenyl]methyl]-5-fluoro-2-methylindazol-3-one

C17H14BrF3N2O3 — CID 122620899

IUPAC6-bromo-1-[[2-(difluoromethoxy)-5-(hydroxymethyl)phenyl]methyl]-5-fluoro-2-methylindazol-3-one
SMILESCn1c(=O)c2cc(F)c(Br)cc2n1Cc1cc(CO)ccc1OC(F)F
InChIInChI=1S/C17H14BrF3N2O3/c1-22-16(25)11-5-13(19)12(18)6-14(11)23(22)7-10-4-9(8-24)2-3-15(10)26-17(20)21/h2-6,17,24H,7-8H2,1H3
InChIKeyXKJQSONCVXOOJU-UHFFFAOYSA-N
MW431.21 g/mol
LogP3.38
Rot. Bonds5

About 6-bromo-1-[[2-(difluoromethoxy)-5-(hydroxymethyl)phenyl]methyl]-5-fluoro-2-methylindazol-3-one

6-bromo-1-[[2-(difluoromethoxy)-5-(hydroxymethyl)phenyl]methyl]-5-fluoro-2-methylindazol-3-one (PubChem CID 122620899) has the molecular formula C17H14BrF3N2O3 and a molecular weight of 431.21 g/mol. Its IUPAC name is 6-bromo-1-[[2-(difluoromethoxy)-5-(hydroxymethyl)phenyl]methyl]-5-fluoro-2-methylindazol-3-one.

Molecular Properties

Compound Name6-bromo-1-[[2-(difluoromethoxy)-5-(hydroxymethyl)phenyl]methyl]-5-fluoro-2-methylindazol-3-one
PubChem CID122620899
Molecular FormulaC17H14BrF3N2O3
Molecular Weight431.21 g/mol
Exact Mass430.01
IUPAC Name6-bromo-1-[[2-(difluoromethoxy)-5-(hydroxymethyl)phenyl]methyl]-5-fluoro-2-methylindazol-3-one
SMILESCn1c(=O)c2cc(F)c(Br)cc2n1Cc1cc(CO)ccc1OC(F)F
InChIInChI=1S/C17H14BrF3N2O3/c1-22-16(25)11-5-13(19)12(18)6-14(11)23(22)7-10-4-9(8-24)2-3-15(10)26-17(20)21/h2-6,17,24H,7-8H2,1H3
InChIKeyXKJQSONCVXOOJU-UHFFFAOYSA-N
XLogP3.38
TPSA56.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.21
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-bromo-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylindazol-3-one;4-bromo-2,5-difluoro-N-methylbenzohydrazide
CID 160963935
6-bromo-1-[[2-(difluoromethoxy)-5-(ethylaminomethyl)phenyl]methyl]-2-methylindazol-3-one
CID 122620327
6-[6-(2-aminopropan-2-yl)-3-pyridinyl]-1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-2-methylindazol-3-one
CID 122620461
7-[5-[1-[[2-(difluoromethoxy)-5-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 122620574
1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methylindazol-3-one
CID 122623165
1-[[2-bromo-6-(difluoromethoxy)phenyl]methyl]-6-chloro-2-methylindazol-3-one
CID 122620516
1-[[2-(difluoromethoxy)-5-(1H-pyrrol-3-ylmethyl)phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one
CID 158746647
6-chloro-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylpyrazolo[3,4-b]pyridin-3-one
CID 154488767
(8aS)-7-[5-[1-[[2-(difluoromethoxy)-5-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;(8aS)-7-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 161074778
6-[2-(4-acetyl-3-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[[5-(bromomethyl)-2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one
CID 122620611
6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[5-(bromomethyl)-2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one
CID 122620608
3-[(4-bromophenyl)methyl]-6-(difluoromethoxy)-7-fluoro-1-methylquinazoline-2,4-dione
CID 118499661

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[[2-(difluoromethoxy)-5-(hydroxymethyl)phenyl]methyl]-5-fluoro-2-methylindazol-3-one?
The IUPAC name of 6-bromo-1-[[2-(difluoromethoxy)-5-(hydroxymethyl)phenyl]methyl]-5-fluoro-2-methylindazol-3-one (CID 122620899) is 6-bromo-1-[[2-(difluoromethoxy)-5-(hydroxymethyl)phenyl]methyl]-5-fluoro-2-methylindazol-3-one.
What is the SMILES notation for 6-bromo-1-[[2-(difluoromethoxy)-5-(hydroxymethyl)phenyl]methyl]-5-fluoro-2-methylindazol-3-one?
The canonical SMILES for 6-bromo-1-[[2-(difluoromethoxy)-5-(hydroxymethyl)phenyl]methyl]-5-fluoro-2-methylindazol-3-one is Cn1c(=O)c2cc(F)c(Br)cc2n1Cc1cc(CO)ccc1OC(F)F.
What is the InChIKey of 6-bromo-1-[[2-(difluoromethoxy)-5-(hydroxymethyl)phenyl]methyl]-5-fluoro-2-methylindazol-3-one?
The InChIKey is XKJQSONCVXOOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF3N2O3/c1-22-16(25)11-5-13(19)12(18)6-14(11)23(22)7-10-4-9(8-24)2-3-15(10)26-17(20)21/h2-6,17,24H,7-8H2,1H3.
What are the key properties of 6-bromo-1-[[2-(difluoromethoxy)-5-(hydroxymethyl)phenyl]methyl]-5-fluoro-2-methylindazol-3-one?
6-bromo-1-[[2-(difluoromethoxy)-5-(hydroxymethyl)phenyl]methyl]-5-fluoro-2-methylindazol-3-one has a molecular weight of 431.21 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[[2-(difluoromethoxy)-5-(hydroxymethyl)phenyl]methyl]-5-fluoro-2-methylindazol-3-one is sourced from PubChem (CID 122620899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).