N-[3-[4-(2-fluoro-4-methylanilino)-3,7-dimethyl-6-[2-[methyl(methylsulfinyl)amino]ethyl]-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide

C29H31FN4O5S — CID 146543677

IUPACN-[3-[4-(2-fluoro-4-methylanilino)-3,7-dimethyl-6-[2-[methyl(methylsulfinyl)amino]ethyl]-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2c(C)n(CCN(C)S(C)=O)c(=O)c3c(Nc4ccc(C)cc4F)c(C)c(=O)oc23)c1
InChIInChI=1S/C29H31FN4O5S/c1-16-10-11-23(22(30)14-16)32-26-17(2)29(37)39-27-24(20-8-7-9-21(15-20)31-19(4)35)18(3)34(28(36)25(26)27)13-12-33(5)40(6)38/h7-11,14-15,32H,12-13H2,1-6H3,(H,31,35)
InChIKeyWGWDKWFYMDIXBN-UHFFFAOYSA-N
MW566.66 g/mol
LogP4.61
Rot. Bonds8

About N-[3-[4-(2-fluoro-4-methylanilino)-3,7-dimethyl-6-[2-[methyl(methylsulfinyl)amino]ethyl]-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide

N-[3-[4-(2-fluoro-4-methylanilino)-3,7-dimethyl-6-[2-[methyl(methylsulfinyl)amino]ethyl]-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide (PubChem CID 146543677) has the molecular formula C29H31FN4O5S and a molecular weight of 566.66 g/mol. Its IUPAC name is N-[3-[4-(2-fluoro-4-methylanilino)-3,7-dimethyl-6-[2-[methyl(methylsulfinyl)amino]ethyl]-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-(2-fluoro-4-methylanilino)-3,7-dimethyl-6-[2-[methyl(methylsulfinyl)amino]ethyl]-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide
PubChem CID146543677
Molecular FormulaC29H31FN4O5S
Molecular Weight566.66 g/mol
Exact Mass566.20
IUPAC NameN-[3-[4-(2-fluoro-4-methylanilino)-3,7-dimethyl-6-[2-[methyl(methylsulfinyl)amino]ethyl]-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2c(C)n(CCN(C)S(C)=O)c(=O)c3c(Nc4ccc(C)cc4F)c(C)c(=O)oc23)c1
InChIInChI=1S/C29H31FN4O5S/c1-16-10-11-23(22(30)14-16)32-26-17(2)29(37)39-27-24(20-8-7-9-21(15-20)31-19(4)35)18(3)34(28(36)25(26)27)13-12-33(5)40(6)38/h7-11,14-15,32H,12-13H2,1-6H3,(H,31,35)
InChIKeyWGWDKWFYMDIXBN-UHFFFAOYSA-N
XLogP4.61
TPSA113.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-fluoro-4-methylanilino)-3,7-dimethyl-6-[2-[methyl(methylsulfinyl)amino]ethyl]-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide?
The IUPAC name of N-[3-[4-(2-fluoro-4-methylanilino)-3,7-dimethyl-6-[2-[methyl(methylsulfinyl)amino]ethyl]-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide (CID 146543677) is N-[3-[4-(2-fluoro-4-methylanilino)-3,7-dimethyl-6-[2-[methyl(methylsulfinyl)amino]ethyl]-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[4-(2-fluoro-4-methylanilino)-3,7-dimethyl-6-[2-[methyl(methylsulfinyl)amino]ethyl]-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[4-(2-fluoro-4-methylanilino)-3,7-dimethyl-6-[2-[methyl(methylsulfinyl)amino]ethyl]-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide is CC(=O)Nc1cccc(-c2c(C)n(CCN(C)S(C)=O)c(=O)c3c(Nc4ccc(C)cc4F)c(C)c(=O)oc23)c1.
What is the InChIKey of N-[3-[4-(2-fluoro-4-methylanilino)-3,7-dimethyl-6-[2-[methyl(methylsulfinyl)amino]ethyl]-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide?
The InChIKey is WGWDKWFYMDIXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O5S/c1-16-10-11-23(22(30)14-16)32-26-17(2)29(37)39-27-24(20-8-7-9-21(15-20)31-19(4)35)18(3)34(28(36)25(26)27)13-12-33(5)40(6)38/h7-11,14-15,32H,12-13H2,1-6H3,(H,31,35).
What are the key properties of N-[3-[4-(2-fluoro-4-methylanilino)-3,7-dimethyl-6-[2-[methyl(methylsulfinyl)amino]ethyl]-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide?
N-[3-[4-(2-fluoro-4-methylanilino)-3,7-dimethyl-6-[2-[methyl(methylsulfinyl)amino]ethyl]-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide has a molecular weight of 566.66 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-fluoro-4-methylanilino)-3,7-dimethyl-6-[2-[methyl(methylsulfinyl)amino]ethyl]-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]acetamide is sourced from PubChem (CID 146543677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).