1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-(3-fluorooxetan-3-yl)butan-2-one

C27H22BrF3N2O5S — CID 167694039

IUPAC1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-(3-fluorooxetan-3-yl)butan-2-one
SMILESCc1ccc(S(=O)(=O)n2cc(Br)c3c(Oc4c(F)cc(CC(=O)CCC5(F)COC5)cc4F)ccnc32)cc1
InChIInChI=1S/C27H22BrF3N2O5S/c1-16-2-4-19(5-3-16)39(35,36)33-13-20(28)24-23(7-9-32-26(24)33)38-25-21(29)11-17(12-22(25)30)10-18(34)6-8-27(31)14-37-15-27/h2-5,7,9,11-13H,6,8,10,14-15H2,1H3
InChIKeyXJLMJCRDNSGYHP-UHFFFAOYSA-N
MW623.45 g/mol
LogP6.05
Rot. Bonds9

About 1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-(3-fluorooxetan-3-yl)butan-2-one

1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-(3-fluorooxetan-3-yl)butan-2-one (PubChem CID 167694039) has the molecular formula C27H22BrF3N2O5S and a molecular weight of 623.45 g/mol. Its IUPAC name is 1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-(3-fluorooxetan-3-yl)butan-2-one.

Molecular Properties

Compound Name1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-(3-fluorooxetan-3-yl)butan-2-one
PubChem CID167694039
Molecular FormulaC27H22BrF3N2O5S
Molecular Weight623.45 g/mol
Exact Mass622.04
IUPAC Name1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-(3-fluorooxetan-3-yl)butan-2-one
SMILESCc1ccc(S(=O)(=O)n2cc(Br)c3c(Oc4c(F)cc(CC(=O)CCC5(F)COC5)cc4F)ccnc32)cc1
InChIInChI=1S/C27H22BrF3N2O5S/c1-16-2-4-19(5-3-16)39(35,36)33-13-20(28)24-23(7-9-32-26(24)33)38-25-21(29)11-17(12-22(25)30)10-18(34)6-8-27(31)14-37-15-27/h2-5,7,9,11-13H,6,8,10,14-15H2,1H3
InChIKeyXJLMJCRDNSGYHP-UHFFFAOYSA-N
XLogP6.05
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.45
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-(3-fluorooxetan-3-yl)butan-2-one with MolForge

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Related Compounds

2-[2-[[4-Bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetic acid
CID 165112678
N-[4-({3-bromo-1-[(4-methylphenyl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-4-yl}oxy)-3-fluorophenyl]acetamide
CID 59740993
N-[4-({3-Bromo-1-[(4-methylphenyl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-4-yl}oxy)-3,5-difluorophenyl]acetamide
CID 59741006
[3-[3-Bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl] 2,2,2-trifluoroacetate
CID 57871092
[1-(Benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(4-methoxyphenyl)ethyl]-3-pyridinyl]methanone
CID 58259356
5-fluoro-4-methoxy-3-bromo-1-tosyl-1H-pyrrolo[2,3-b]pyridine
CID 68007702
5-Bromo-3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 90071346
5-Bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 90226140
5-Bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 90226268
5-bromo-3-(4-fluoro-2-methoxy-5-methylphenyl)-1-tosyl-1H-pyrrolo[2,3-b]pyridine
CID 117652491
5-(5-Bromo-2-fluorophenyl)-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 117660601
1-[4-[3-Bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(2-methoxyethyl)urea
CID 137361993

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-(3-fluorooxetan-3-yl)butan-2-one?
The IUPAC name of 1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-(3-fluorooxetan-3-yl)butan-2-one (CID 167694039) is 1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-(3-fluorooxetan-3-yl)butan-2-one.
What is the SMILES notation for 1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-(3-fluorooxetan-3-yl)butan-2-one?
The canonical SMILES for 1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-(3-fluorooxetan-3-yl)butan-2-one is Cc1ccc(S(=O)(=O)n2cc(Br)c3c(Oc4c(F)cc(CC(=O)CCC5(F)COC5)cc4F)ccnc32)cc1.
What is the InChIKey of 1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-(3-fluorooxetan-3-yl)butan-2-one?
The InChIKey is XJLMJCRDNSGYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrF3N2O5S/c1-16-2-4-19(5-3-16)39(35,36)33-13-20(28)24-23(7-9-32-26(24)33)38-25-21(29)11-17(12-22(25)30)10-18(34)6-8-27(31)14-37-15-27/h2-5,7,9,11-13H,6,8,10,14-15H2,1H3.
What are the key properties of 1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-(3-fluorooxetan-3-yl)butan-2-one?
1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-(3-fluorooxetan-3-yl)butan-2-one has a molecular weight of 623.45 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-(3-fluorooxetan-3-yl)butan-2-one is sourced from PubChem (CID 167694039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).