[5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone

C28H23F2N3O4S — CID 158940270

IUPAC[5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone
SMILESCc1cc(-n2ncc(C(=O)C3=Cc4cc(F)c(CS(C)(=O)=O)cc4C3)c2N)ccc1Oc1ccccc1F
InChIInChI=1S/C28H23F2N3O4S/c1-16-9-21(7-8-25(16)37-26-6-4-3-5-23(26)29)33-28(31)22(14-32-33)27(34)19-10-17-12-20(15-38(2,35)36)24(30)13-18(17)11-19/h3-9,11-14H,10,15,31H2,1-2H3
InChIKeyJKDRVGDMYAFFPM-UHFFFAOYSA-N
MW535.57 g/mol
LogP5.20
Rot. Bonds7

About [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone

[5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone (PubChem CID 158940270) has the molecular formula C28H23F2N3O4S and a molecular weight of 535.57 g/mol. Its IUPAC name is [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone.

Molecular Properties

Compound Name[5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone
PubChem CID158940270
Molecular FormulaC28H23F2N3O4S
Molecular Weight535.57 g/mol
Exact Mass535.14
IUPAC Name[5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone
SMILESCc1cc(-n2ncc(C(=O)C3=Cc4cc(F)c(CS(C)(=O)=O)cc4C3)c2N)ccc1Oc1ccccc1F
InChIInChI=1S/C28H23F2N3O4S/c1-16-9-21(7-8-25(16)37-26-6-4-3-5-23(26)29)33-28(31)22(14-32-33)27(34)19-10-17-12-20(15-38(2,35)36)24(30)13-18(17)11-19/h3-9,11-14H,10,15,31H2,1-2H3
InChIKeyJKDRVGDMYAFFPM-UHFFFAOYSA-N
XLogP5.20
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.57
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone
CID 147023963
[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone
CID 149023419
6-[2-[5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 149098223
[5-amino-1-[6-(2,3-difluorophenoxy)-2,4-dimethyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone
CID 159454755
2-[[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]methylsulfonyl]-N-propan-2-ylacetamide
CID 159607861
[5-amino-1-[4-(2,6-difluorophenoxy)-2-fluoro-6-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone
CID 147850534
[5-amino-1-[4-methyl-6-(2-methylphenoxy)-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(3-fluoropropylsulfonylmethyl)-1H-inden-2-yl]methanone
CID 158281260
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(oxan-4-ylmethylsulfonylmethyl)-1H-inden-2-yl]methanone
CID 161431583
[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-(cyclopropylsulfonylmethyl)-5-fluoro-1H-inden-2-yl]methanone
CID 159029607
N-[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-methyl-1H-inden-5-yl]methanesulfonamide
CID 148925734
[5-amino-1-[6-(2-chloro-6-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-chloro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone
CID 158114638
[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(difluoromethoxy)-6-(morpholin-4-ylsulfonylmethyl)-1H-inden-2-yl]methanone
CID 160823757

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone?
The IUPAC name of [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone (CID 158940270) is [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone.
What is the SMILES notation for [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone?
The canonical SMILES for [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone is Cc1cc(-n2ncc(C(=O)C3=Cc4cc(F)c(CS(C)(=O)=O)cc4C3)c2N)ccc1Oc1ccccc1F.
What is the InChIKey of [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone?
The InChIKey is JKDRVGDMYAFFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N3O4S/c1-16-9-21(7-8-25(16)37-26-6-4-3-5-23(26)29)33-28(31)22(14-32-33)27(34)19-10-17-12-20(15-38(2,35)36)24(30)13-18(17)11-19/h3-9,11-14H,10,15,31H2,1-2H3.
What are the key properties of [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone?
[5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone has a molecular weight of 535.57 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone is sourced from PubChem (CID 158940270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).