6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-8-[3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione

C28H27FN2O5S — CID 146600528

IUPAC6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-8-[3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione
SMILESCc1ccc(Nc2c(C)c(=O)oc3c(-c4cccc(CS(C)(=O)=O)c4)c(C)n(C4CC4)c(=O)c23)c(F)c1
InChIInChI=1S/C28H27FN2O5S/c1-15-8-11-22(21(29)12-15)30-25-16(2)28(33)36-26-23(17(3)31(20-9-10-20)27(32)24(25)26)19-7-5-6-18(13-19)14-37(4,34)35/h5-8,11-13,20,30H,9-10,14H2,1-4H3
InChIKeyRDFSELCHDXQAPA-UHFFFAOYSA-N
MW522.60 g/mol
LogP5.31
Rot. Bonds6

About 6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-8-[3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione

6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-8-[3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione (PubChem CID 146600528) has the molecular formula C28H27FN2O5S and a molecular weight of 522.60 g/mol. Its IUPAC name is 6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-8-[3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione.

Molecular Properties

Compound Name6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-8-[3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione
PubChem CID146600528
Molecular FormulaC28H27FN2O5S
Molecular Weight522.60 g/mol
Exact Mass522.16
IUPAC Name6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-8-[3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione
SMILESCc1ccc(Nc2c(C)c(=O)oc3c(-c4cccc(CS(C)(=O)=O)c4)c(C)n(C4CC4)c(=O)c23)c(F)c1
InChIInChI=1S/C28H27FN2O5S/c1-15-8-11-22(21(29)12-15)30-25-16(2)28(33)36-26-23(17(3)31(20-9-10-20)27(32)24(25)26)19-7-5-6-18(13-19)14-37(4,34)35/h5-8,11-13,20,30H,9-10,14H2,1-4H3
InChIKeyRDFSELCHDXQAPA-UHFFFAOYSA-N
XLogP5.31
TPSA98.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-8-[3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione?
The IUPAC name of 6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-8-[3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione (CID 146600528) is 6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-8-[3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione.
What is the SMILES notation for 6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-8-[3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione?
The canonical SMILES for 6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-8-[3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione is Cc1ccc(Nc2c(C)c(=O)oc3c(-c4cccc(CS(C)(=O)=O)c4)c(C)n(C4CC4)c(=O)c23)c(F)c1.
What is the InChIKey of 6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-8-[3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione?
The InChIKey is RDFSELCHDXQAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O5S/c1-15-8-11-22(21(29)12-15)30-25-16(2)28(33)36-26-23(17(3)31(20-9-10-20)27(32)24(25)26)19-7-5-6-18(13-19)14-37(4,34)35/h5-8,11-13,20,30H,9-10,14H2,1-4H3.
What are the key properties of 6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-8-[3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione?
6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-8-[3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione has a molecular weight of 522.60 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-8-[3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione is sourced from PubChem (CID 146600528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).