[5-amino-1-[6-(2,3-difluorophenoxy)-2,4-dimethyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone

C28H23F3N4O4S — CID 159454755

IUPAC[5-amino-1-[6-(2,3-difluorophenoxy)-2,4-dimethyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone
SMILESCc1cc(Oc2cccc(F)c2F)nc(C)c1-n1ncc(C(=O)C2=Cc3cc(F)c(CS(C)(=O)=O)cc3C2)c1N
InChIInChI=1S/C28H23F3N4O4S/c1-14-7-24(39-23-6-4-5-21(29)25(23)31)34-15(2)26(14)35-28(32)20(12-33-35)27(36)18-8-16-10-19(13-40(3,37)38)22(30)11-17(16)9-18/h4-7,9-12H,8,13,32H2,1-3H3
InChIKeyLTVDNHPUKBCLFE-UHFFFAOYSA-N
MW568.58 g/mol
LogP5.04
Rot. Bonds7

About [5-amino-1-[6-(2,3-difluorophenoxy)-2,4-dimethyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone

[5-amino-1-[6-(2,3-difluorophenoxy)-2,4-dimethyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone (PubChem CID 159454755) has the molecular formula C28H23F3N4O4S and a molecular weight of 568.58 g/mol. Its IUPAC name is [5-amino-1-[6-(2,3-difluorophenoxy)-2,4-dimethyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone.

Molecular Properties

Compound Name[5-amino-1-[6-(2,3-difluorophenoxy)-2,4-dimethyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone
PubChem CID159454755
Molecular FormulaC28H23F3N4O4S
Molecular Weight568.58 g/mol
Exact Mass568.14
IUPAC Name[5-amino-1-[6-(2,3-difluorophenoxy)-2,4-dimethyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone
SMILESCc1cc(Oc2cccc(F)c2F)nc(C)c1-n1ncc(C(=O)C2=Cc3cc(F)c(CS(C)(=O)=O)cc3C2)c1N
InChIInChI=1S/C28H23F3N4O4S/c1-14-7-24(39-23-6-4-5-21(29)25(23)31)34-15(2)26(14)35-28(32)20(12-33-35)27(36)18-8-16-10-19(13-40(3,37)38)22(30)11-17(16)9-18/h4-7,9-12H,8,13,32H2,1-3H3
InChIKeyLTVDNHPUKBCLFE-UHFFFAOYSA-N
XLogP5.04
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.58
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [5-amino-1-[6-(2,3-difluorophenoxy)-2,4-dimethyl-3-pyridinyl]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

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[6-(2,3-difluorophenoxy)-2,4-dimethyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone?
The IUPAC name of [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) is [5-amino-1-[6-(2,3-difluorophenoxy)-2,4-dimethyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone.
What is the SMILES notation for [5-amino-1-[6-(2,3-difluorophenoxy)-2,4-dimethyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone?
The canonical SMILES for [5-amino-1-[6-(2,3-difluorophenoxy)-2,4-dimethyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone is Cc1cc(Oc2cccc(F)c2F)nc(C)c1-n1ncc(C(=O)C2=Cc3cc(F)c(CS(C)(=O)=O)cc3C2)c1N.
What is the InChIKey of [5-amino-1-[6-(2,3-difluorophenoxy)-2,4-dimethyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone?
The InChIKey is LTVDNHPUKBCLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O4S/c1-14-7-24(39-23-6-4-5-21(29)25(23)31)34-15(2)26(14)35-28(32)20(12-33-35)27(36)18-8-16-10-19(13-40(3,37)38)22(30)11-17(16)9-18/h4-7,9-12H,8,13,32H2,1-3H3.
What are the key properties of [5-amino-1-[6-(2,3-difluorophenoxy)-2,4-dimethyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone?
[5-amino-1-[6-(2,3-difluorophenoxy)-2,4-dimethyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone has a molecular weight of 568.58 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-[6-(2,3-difluorophenoxy)-2,4-dimethyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone is sourced from PubChem (CID 159454755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).