1-[4-bromo-2-fluoro-3-[2-fluoro-5-[4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindole

C32H25BrF3N3O4S — CID 177308585

IUPAC1-[4-bromo-2-fluoro-3-[2-fluoro-5-[4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindole
SMILESCOc1ccc(Cn2cc(F)c(-c3ccc(F)c(OC4=C(F)C(C)(S(=O)(=O)n5ccc6ccccc65)CC=C4Br)c3)n2)cc1
InChIInChI=1S/C32H25BrF3N3O4S/c1-32(44(40,41)39-16-14-21-5-3-4-6-27(21)39)15-13-24(33)30(31(32)36)43-28-17-22(9-12-25(28)34)29-26(35)19-38(37-29)18-20-7-10-23(42-2)11-8-20/h3-14,16-17,19H,15,18H2,1-2H3
InChIKeyBPYQBLJXKONSOE-UHFFFAOYSA-N
MW684.53 g/mol
LogP7.72
Rot. Bonds8

About 1-[4-bromo-2-fluoro-3-[2-fluoro-5-[4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindole

1-[4-bromo-2-fluoro-3-[2-fluoro-5-[4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindole (PubChem CID 177308585) has the molecular formula C32H25BrF3N3O4S and a molecular weight of 684.53 g/mol. Its IUPAC name is 1-[4-bromo-2-fluoro-3-[2-fluoro-5-[4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindole.

Molecular Properties

Compound Name1-[4-bromo-2-fluoro-3-[2-fluoro-5-[4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindole
PubChem CID177308585
Molecular FormulaC32H25BrF3N3O4S
Molecular Weight684.53 g/mol
Exact Mass683.07
IUPAC Name1-[4-bromo-2-fluoro-3-[2-fluoro-5-[4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindole
SMILESCOc1ccc(Cn2cc(F)c(-c3ccc(F)c(OC4=C(F)C(C)(S(=O)(=O)n5ccc6ccccc65)CC=C4Br)c3)n2)cc1
InChIInChI=1S/C32H25BrF3N3O4S/c1-32(44(40,41)39-16-14-21-5-3-4-6-27(21)39)15-13-24(33)30(31(32)36)43-28-17-22(9-12-25(28)34)29-26(35)19-38(37-29)18-20-7-10-23(42-2)11-8-20/h3-14,16-17,19H,15,18H2,1-2H3
InChIKeyBPYQBLJXKONSOE-UHFFFAOYSA-N
XLogP7.72
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.53
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-bromo-2-fluoro-3-[2-fluoro-5-[4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindole with MolForge

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Related Compounds

4-bromo-6-fluoro-5-[2-fluoro-5-[4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]-1-(4-methylphenyl)sulfonylindole
CID 171077546
3-bromo-4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazole
CID 118618664
N-(3-acetamido-4-fluorophenyl)-1-benzyl-3-(4-methoxyphenyl)pyrazole-4-carboxamide
CID 55532778
1-(4-bromo-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindole
CID 141436460
1-benzyl-3-(4-methoxyphenyl)-N-pyrrolidin-3-ylpyrazole-4-carboxamide;hydrochloride
CID 119449675
1-benzyl-N-[4-fluoro-3-[(1R)-1-hydroxyethyl]phenyl]-3-(4-methoxyphenyl)pyrazole-4-carboxamide
CID 124882051
[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119400241
1-benzyl-3-(4-methoxyphenyl)-N-piperidin-3-ylpyrazole-4-carboxamide;hydrochloride
CID 119424422
N,1-dibenzyl-3-(4-methoxyphenyl)pyrazole-4-carboxamide
CID 27843936
1-benzyl-3-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)pyrazole-4-carboxamide
CID 43025551
2-(4-bromophenyl)-1-[(4-methoxyphenyl)methyl]indole
CID 22387400
2-[1-benzyl-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]benzenesulfonamide
CID 67645662

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-fluoro-3-[2-fluoro-5-[4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindole?
The IUPAC name of 1-[4-bromo-2-fluoro-3-[2-fluoro-5-[4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindole (CID 177308585) is 1-[4-bromo-2-fluoro-3-[2-fluoro-5-[4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindole.
What is the SMILES notation for 1-[4-bromo-2-fluoro-3-[2-fluoro-5-[4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindole?
The canonical SMILES for 1-[4-bromo-2-fluoro-3-[2-fluoro-5-[4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindole is COc1ccc(Cn2cc(F)c(-c3ccc(F)c(OC4=C(F)C(C)(S(=O)(=O)n5ccc6ccccc65)CC=C4Br)c3)n2)cc1.
What is the InChIKey of 1-[4-bromo-2-fluoro-3-[2-fluoro-5-[4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindole?
The InChIKey is BPYQBLJXKONSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25BrF3N3O4S/c1-32(44(40,41)39-16-14-21-5-3-4-6-27(21)39)15-13-24(33)30(31(32)36)43-28-17-22(9-12-25(28)34)29-26(35)19-38(37-29)18-20-7-10-23(42-2)11-8-20/h3-14,16-17,19H,15,18H2,1-2H3.
What are the key properties of 1-[4-bromo-2-fluoro-3-[2-fluoro-5-[4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindole?
1-[4-bromo-2-fluoro-3-[2-fluoro-5-[4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindole has a molecular weight of 684.53 g/mol, XLogP of 7.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-fluoro-3-[2-fluoro-5-[4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindole is sourced from PubChem (CID 177308585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).