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

C29H26FN3O4S — CID 147023963

IUPAC[5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone
SMILESCc1cc2c(cc1CS(C)(=O)=O)CC(C(=O)c1cnn(-c3ccc(Oc4ccccc4F)c(C)c3)c1N)=C2
InChIInChI=1S/C29H26FN3O4S/c1-17-10-19-12-21(13-20(19)14-22(17)16-38(3,35)36)28(34)24-15-32-33(29(24)31)23-8-9-26(18(2)11-23)37-27-7-5-4-6-25(27)30/h4-12,14-15H,13,16,31H2,1-3H3
InChIKeyAWGRESLAFOZIEJ-UHFFFAOYSA-N
MW531.61 g/mol
LogP5.37
Rot. Bonds7

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

[5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone (PubChem CID 147023963) has the molecular formula C29H26FN3O4S and a molecular weight of 531.61 g/mol. Its IUPAC name is [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone.

Molecular Properties

Compound Name[5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone
PubChem CID147023963
Molecular FormulaC29H26FN3O4S
Molecular Weight531.61 g/mol
Exact Mass531.16
IUPAC Name[5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone
SMILESCc1cc2c(cc1CS(C)(=O)=O)CC(C(=O)c1cnn(-c3ccc(Oc4ccccc4F)c(C)c3)c1N)=C2
InChIInChI=1S/C29H26FN3O4S/c1-17-10-19-12-21(13-20(19)14-22(17)16-38(3,35)36)28(34)24-15-32-33(29(24)31)23-8-9-26(18(2)11-23)37-27-7-5-4-6-25(27)30/h4-12,14-15H,13,16,31H2,1-3H3
InChIKeyAWGRESLAFOZIEJ-UHFFFAOYSA-N
XLogP5.37
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.61
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone
CID 158940270
[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone
CID 149023419
[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
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
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-[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-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(difluoromethoxy)-6-(morpholin-4-ylsulfonylmethyl)-1H-inden-2-yl]methanone
CID 160823757
[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-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(morpholin-4-ylsulfonylmethyl)-1H-inden-2-yl]methanone
CID 160504367

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone?
The IUPAC name of [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone (CID 147023963) is [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[5-methyl-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-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone?
The canonical SMILES for [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone is Cc1cc2c(cc1CS(C)(=O)=O)CC(C(=O)c1cnn(-c3ccc(Oc4ccccc4F)c(C)c3)c1N)=C2.
What is the InChIKey of [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone?
The InChIKey is AWGRESLAFOZIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O4S/c1-17-10-19-12-21(13-20(19)14-22(17)16-38(3,35)36)28(34)24-15-32-33(29(24)31)23-8-9-26(18(2)11-23)37-27-7-5-4-6-25(27)30/h4-12,14-15H,13,16,31H2,1-3H3.
What are the key properties of [5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone?
[5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone has a molecular weight of 531.61 g/mol, XLogP of 5.37, 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-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone is sourced from PubChem (CID 147023963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).