[5-amino-1-(3-fluoro-4-phenoxyphenyl)pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone

C31H23FN4O4S — CID 118138212

IUPAC[5-amino-1-(3-fluoro-4-phenoxyphenyl)pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone
SMILESCc1ccc(S(=O)(=O)n2c(C(=O)c3cnn(-c4ccc(Oc5ccccc5)c(F)c4)c3N)cc3ccccc32)cc1
InChIInChI=1S/C31H23FN4O4S/c1-20-11-14-24(15-12-20)41(38,39)36-27-10-6-5-7-21(27)17-28(36)30(37)25-19-34-35(31(25)33)22-13-16-29(26(32)18-22)40-23-8-3-2-4-9-23/h2-19H,33H2,1H3
InChIKeyGOGNZRKXHPIEIR-UHFFFAOYSA-N
MW566.61 g/mol
LogP6.12
Rot. Bonds7

About [5-amino-1-(3-fluoro-4-phenoxyphenyl)pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone

[5-amino-1-(3-fluoro-4-phenoxyphenyl)pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone (PubChem CID 118138212) has the molecular formula C31H23FN4O4S and a molecular weight of 566.61 g/mol. Its IUPAC name is [5-amino-1-(3-fluoro-4-phenoxyphenyl)pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone.

Molecular Properties

Compound Name[5-amino-1-(3-fluoro-4-phenoxyphenyl)pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone
PubChem CID118138212
Molecular FormulaC31H23FN4O4S
Molecular Weight566.61 g/mol
Exact Mass566.14
IUPAC Name[5-amino-1-(3-fluoro-4-phenoxyphenyl)pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone
SMILESCc1ccc(S(=O)(=O)n2c(C(=O)c3cnn(-c4ccc(Oc5ccccc5)c(F)c4)c3N)cc3ccccc32)cc1
InChIInChI=1S/C31H23FN4O4S/c1-20-11-14-24(15-12-20)41(38,39)36-27-10-6-5-7-21(27)17-28(36)30(37)25-19-34-35(31(25)33)22-13-16-29(26(32)18-22)40-23-8-3-2-4-9-23/h2-19H,33H2,1H3
InChIKeyGOGNZRKXHPIEIR-UHFFFAOYSA-N
XLogP6.12
TPSA109.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.61
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(3-fluoro-4-phenoxyphenyl)pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone?
The IUPAC name of [5-amino-1-(3-fluoro-4-phenoxyphenyl)pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone (CID 118138212) is [5-amino-1-(3-fluoro-4-phenoxyphenyl)pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone.
What is the SMILES notation for [5-amino-1-(3-fluoro-4-phenoxyphenyl)pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone?
The canonical SMILES for [5-amino-1-(3-fluoro-4-phenoxyphenyl)pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone is Cc1ccc(S(=O)(=O)n2c(C(=O)c3cnn(-c4ccc(Oc5ccccc5)c(F)c4)c3N)cc3ccccc32)cc1.
What is the InChIKey of [5-amino-1-(3-fluoro-4-phenoxyphenyl)pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone?
The InChIKey is GOGNZRKXHPIEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FN4O4S/c1-20-11-14-24(15-12-20)41(38,39)36-27-10-6-5-7-21(27)17-28(36)30(37)25-19-34-35(31(25)33)22-13-16-29(26(32)18-22)40-23-8-3-2-4-9-23/h2-19H,33H2,1H3.
What are the key properties of [5-amino-1-(3-fluoro-4-phenoxyphenyl)pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone?
[5-amino-1-(3-fluoro-4-phenoxyphenyl)pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone has a molecular weight of 566.61 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(3-fluoro-4-phenoxyphenyl)pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone is sourced from PubChem (CID 118138212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).