[5-amino-1-[4-(3,4-difluorophenoxy)phenyl]pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone

C31H22F2N4O4S — CID 118138272

IUPAC[5-amino-1-[4-(3,4-difluorophenoxy)phenyl]pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone
SMILESCc1ccc(S(=O)(=O)n2c(C(=O)c3cnn(-c4ccc(Oc5ccc(F)c(F)c5)cc4)c3N)cc3ccccc32)cc1
InChIInChI=1S/C31H22F2N4O4S/c1-19-6-13-24(14-7-19)42(39,40)37-28-5-3-2-4-20(28)16-29(37)30(38)25-18-35-36(31(25)34)21-8-10-22(11-9-21)41-23-12-15-26(32)27(33)17-23/h2-18H,34H2,1H3
InChIKeyWBYIDYSOXRCBQH-UHFFFAOYSA-N
MW584.60 g/mol
LogP6.26
Rot. Bonds7

About [5-amino-1-[4-(3,4-difluorophenoxy)phenyl]pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone

[5-amino-1-[4-(3,4-difluorophenoxy)phenyl]pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone (PubChem CID 118138272) has the molecular formula C31H22F2N4O4S and a molecular weight of 584.60 g/mol. Its IUPAC name is [5-amino-1-[4-(3,4-difluorophenoxy)phenyl]pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone.

Molecular Properties

Compound Name[5-amino-1-[4-(3,4-difluorophenoxy)phenyl]pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone
PubChem CID118138272
Molecular FormulaC31H22F2N4O4S
Molecular Weight584.60 g/mol
Exact Mass584.13
IUPAC Name[5-amino-1-[4-(3,4-difluorophenoxy)phenyl]pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone
SMILESCc1ccc(S(=O)(=O)n2c(C(=O)c3cnn(-c4ccc(Oc5ccc(F)c(F)c5)cc4)c3N)cc3ccccc32)cc1
InChIInChI=1S/C31H22F2N4O4S/c1-19-6-13-24(14-7-19)42(39,40)37-28-5-3-2-4-20(28)16-29(37)30(38)25-18-35-36(31(25)34)21-8-10-22(11-9-21)41-23-12-15-26(32)27(33)17-23/h2-18H,34H2,1H3
InChIKeyWBYIDYSOXRCBQH-UHFFFAOYSA-N
XLogP6.26
TPSA109.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.60
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[4-(3,4-difluorophenoxy)phenyl]pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone?
The IUPAC name of [5-amino-1-[4-(3,4-difluorophenoxy)phenyl]pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone (CID 118138272) is [5-amino-1-[4-(3,4-difluorophenoxy)phenyl]pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone.
What is the SMILES notation for [5-amino-1-[4-(3,4-difluorophenoxy)phenyl]pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone?
The canonical SMILES for [5-amino-1-[4-(3,4-difluorophenoxy)phenyl]pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone is Cc1ccc(S(=O)(=O)n2c(C(=O)c3cnn(-c4ccc(Oc5ccc(F)c(F)c5)cc4)c3N)cc3ccccc32)cc1.
What is the InChIKey of [5-amino-1-[4-(3,4-difluorophenoxy)phenyl]pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone?
The InChIKey is WBYIDYSOXRCBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F2N4O4S/c1-19-6-13-24(14-7-19)42(39,40)37-28-5-3-2-4-20(28)16-29(37)30(38)25-18-35-36(31(25)34)21-8-10-22(11-9-21)41-23-12-15-26(32)27(33)17-23/h2-18H,34H2,1H3.
What are the key properties of [5-amino-1-[4-(3,4-difluorophenoxy)phenyl]pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone?
[5-amino-1-[4-(3,4-difluorophenoxy)phenyl]pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone has a molecular weight of 584.60 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-[4-(3,4-difluorophenoxy)phenyl]pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone is sourced from PubChem (CID 118138272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).