4-(6-bromo-2-methyl-4-phenylmethoxyindazol-3-yl)-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide

C27H23BrF3N3O4 — CID 172606189

IUPAC4-(6-bromo-2-methyl-4-phenylmethoxyindazol-3-yl)-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide
SMILESCOc1cc(-c2c3c(OCc4ccccc4)cc(Br)cc3nn2C)cc(OC(F)F)c1C(=O)N[C@@H]1C[C@@H]1F
InChIInChI=1S/C27H23BrF3N3O4/c1-34-25(23-19(33-34)10-16(28)11-21(23)37-13-14-6-4-3-5-7-14)15-8-20(36-2)24(22(9-15)38-27(30)31)26(35)32-18-12-17(18)29/h3-11,17-18,27H,12-13H2,1-2H3,(H,32,35)/t17-,18+/m0/s1
InChIKeyLZBBUJADYQXKIK-ZWKOTPCHSA-N
MW590.40 g/mol
LogP6.03
Rot. Bonds9

About 4-(6-bromo-2-methyl-4-phenylmethoxyindazol-3-yl)-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide

4-(6-bromo-2-methyl-4-phenylmethoxyindazol-3-yl)-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide (PubChem CID 172606189) has the molecular formula C27H23BrF3N3O4 and a molecular weight of 590.40 g/mol. Its IUPAC name is 4-(6-bromo-2-methyl-4-phenylmethoxyindazol-3-yl)-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide.

Molecular Properties

Compound Name4-(6-bromo-2-methyl-4-phenylmethoxyindazol-3-yl)-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide
PubChem CID172606189
Molecular FormulaC27H23BrF3N3O4
Molecular Weight590.40 g/mol
Exact Mass589.08
IUPAC Name4-(6-bromo-2-methyl-4-phenylmethoxyindazol-3-yl)-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide
SMILESCOc1cc(-c2c3c(OCc4ccccc4)cc(Br)cc3nn2C)cc(OC(F)F)c1C(=O)N[C@@H]1C[C@@H]1F
InChIInChI=1S/C27H23BrF3N3O4/c1-34-25(23-19(33-34)10-16(28)11-21(23)37-13-14-6-4-3-5-7-14)15-8-20(36-2)24(22(9-15)38-27(30)31)26(35)32-18-12-17(18)29/h3-11,17-18,27H,12-13H2,1-2H3,(H,32,35)/t17-,18+/m0/s1
InChIKeyLZBBUJADYQXKIK-ZWKOTPCHSA-N
XLogP6.03
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.40
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dibenzyl [(3S)-3-[3-[3-(difluoromethoxy)-4-[[(2S)-2-fluorocyclopropyl]carbamoyl]-5-methoxyphenyl]-6-methylimidazo[1,2-b]pyridazin-7-yl]oxy-2-methylbutan-2-yl] phosphate
CID 176956416
4-bromo-N-cyclopropyl-2-(difluoromethoxy)-6-methoxybenzamide
CID 146275174
4-[4-cyano-2-methyl-6-(1H-pyrazol-4-yl)indazol-3-yl]-N-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-6-methoxybenzamide
CID 172605988
4-[6-[2-(azetidin-1-yl)ethoxy]-1-benzofuran-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide
CID 178067522
4-[4-cyano-6-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]-2-methylindazol-3-yl]-N-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-6-methoxybenzamide
CID 172605959
4-[6-(1-aminocyclobutyl)pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-(2-fluorocyclopropyl)-6-methoxybenzamide
CID 155727556
dimethyl 3-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389030
4-bromo-N-cyclopropyl-2-(difluoromethoxy)-6-(trideuteriomethoxy)benzamide
CID 154636486
[2-[3-[3-(difluoromethoxy)-4-[(2-fluorocyclopropyl)carbamoyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]-2-methylpropyl] methanesulfinate
CID 155727543
4-[6-[1-(cyanomethylamino)cyclobutyl]pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide
CID 155727331
dimethyl 3-[3-[(3-bromophenyl)methoxy]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389027
4-[6-(1-cyanocyclobutyl)pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide
CID 155340397

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-2-methyl-4-phenylmethoxyindazol-3-yl)-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide?
The IUPAC name of 4-(6-bromo-2-methyl-4-phenylmethoxyindazol-3-yl)-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide (CID 172606189) is 4-(6-bromo-2-methyl-4-phenylmethoxyindazol-3-yl)-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide.
What is the SMILES notation for 4-(6-bromo-2-methyl-4-phenylmethoxyindazol-3-yl)-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide?
The canonical SMILES for 4-(6-bromo-2-methyl-4-phenylmethoxyindazol-3-yl)-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide is COc1cc(-c2c3c(OCc4ccccc4)cc(Br)cc3nn2C)cc(OC(F)F)c1C(=O)N[C@@H]1C[C@@H]1F.
What is the InChIKey of 4-(6-bromo-2-methyl-4-phenylmethoxyindazol-3-yl)-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide?
The InChIKey is LZBBUJADYQXKIK-ZWKOTPCHSA-N. The full InChI is InChI=1S/C27H23BrF3N3O4/c1-34-25(23-19(33-34)10-16(28)11-21(23)37-13-14-6-4-3-5-7-14)15-8-20(36-2)24(22(9-15)38-27(30)31)26(35)32-18-12-17(18)29/h3-11,17-18,27H,12-13H2,1-2H3,(H,32,35)/t17-,18+/m0/s1.
What are the key properties of 4-(6-bromo-2-methyl-4-phenylmethoxyindazol-3-yl)-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide?
4-(6-bromo-2-methyl-4-phenylmethoxyindazol-3-yl)-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide has a molecular weight of 590.40 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-2-methyl-4-phenylmethoxyindazol-3-yl)-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide is sourced from PubChem (CID 172606189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).