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

C27H22ClFN4O4S — CID 146785645

IUPAC[5-amino-1-[6-(3-chlorophenoxy)-5-methyl-3-pyridinyl]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)cnc1Oc1cccc(Cl)c1
InChIInChI=1S/C27H22ClFN4O4S/c1-15-6-21(12-31-27(15)37-22-5-3-4-20(28)11-22)33-26(30)23(13-32-33)25(34)18-7-16-9-19(14-38(2,35)36)24(29)10-17(16)8-18/h3-6,8-13H,7,14,30H2,1-2H3
InChIKeyRUUOMMXLBMVDNK-UHFFFAOYSA-N
MW553.02 g/mol
LogP5.11
Rot. Bonds7

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

[5-amino-1-[6-(3-chlorophenoxy)-5-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone (PubChem CID 146785645) has the molecular formula C27H22ClFN4O4S and a molecular weight of 553.02 g/mol. Its IUPAC name is [5-amino-1-[6-(3-chlorophenoxy)-5-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone.

Molecular Properties

Compound Name[5-amino-1-[6-(3-chlorophenoxy)-5-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone
PubChem CID146785645
Molecular FormulaC27H22ClFN4O4S
Molecular Weight553.02 g/mol
Exact Mass552.10
IUPAC Name[5-amino-1-[6-(3-chlorophenoxy)-5-methyl-3-pyridinyl]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)cnc1Oc1cccc(Cl)c1
InChIInChI=1S/C27H22ClFN4O4S/c1-15-6-21(12-31-27(15)37-22-5-3-4-20(28)11-22)33-26(30)23(13-32-33)25(34)18-7-16-9-19(14-38(2,35)36)24(29)10-17(16)8-18/h3-6,8-13H,7,14,30H2,1-2H3
InChIKeyRUUOMMXLBMVDNK-UHFFFAOYSA-N
XLogP5.11
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.02
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[6-(3-chlorophenoxy)-5-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone?
The IUPAC name of [5-amino-1-[6-(3-chlorophenoxy)-5-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone (CID 146785645) is [5-amino-1-[6-(3-chlorophenoxy)-5-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone.
What is the SMILES notation for [5-amino-1-[6-(3-chlorophenoxy)-5-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone?
The canonical SMILES for [5-amino-1-[6-(3-chlorophenoxy)-5-methyl-3-pyridinyl]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)cnc1Oc1cccc(Cl)c1.
What is the InChIKey of [5-amino-1-[6-(3-chlorophenoxy)-5-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone?
The InChIKey is RUUOMMXLBMVDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN4O4S/c1-15-6-21(12-31-27(15)37-22-5-3-4-20(28)11-22)33-26(30)23(13-32-33)25(34)18-7-16-9-19(14-38(2,35)36)24(29)10-17(16)8-18/h3-6,8-13H,7,14,30H2,1-2H3.
What are the key properties of [5-amino-1-[6-(3-chlorophenoxy)-5-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone?
[5-amino-1-[6-(3-chlorophenoxy)-5-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone has a molecular weight of 553.02 g/mol, XLogP of 5.11, 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-(3-chlorophenoxy)-5-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone is sourced from PubChem (CID 146785645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).