N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1,6-naphthyridin-1-yl]phenyl]acetamide;methylsulfinylmethane

C29H30FIN4O5S — CID 57388518

IUPACN-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1,6-naphthyridin-1-yl]phenyl]acetamide;methylsulfinylmethane
SMILESCC(=O)Nc1cccc(N2C(=O)C(C3CC3)C(=O)c3c2c(C)c(=O)n(C)c3Nc2ccc(I)cc2F)c1.CS(C)=O
InChIInChI=1S/C27H24FIN4O4.C2H6OS/c1-13-23-22(25(32(3)26(13)36)31-20-10-9-16(29)11-19(20)28)24(35)21(15-7-8-15)27(37)33(23)18-6-4-5-17(12-18)30-14(2)34;1-4(2)3/h4-6,9-12,15,21,31H,7-8H2,1-3H3,(H,30,34);1-2H3
InChIKeyWQMDHXYLNWZSAF-UHFFFAOYSA-N
MW692.55 g/mol
LogP5.02
Rot. Bonds5

About N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1,6-naphthyridin-1-yl]phenyl]acetamide;methylsulfinylmethane

N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1,6-naphthyridin-1-yl]phenyl]acetamide;methylsulfinylmethane (PubChem CID 57388518) has the molecular formula C29H30FIN4O5S and a molecular weight of 692.55 g/mol. Its IUPAC name is N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1,6-naphthyridin-1-yl]phenyl]acetamide;methylsulfinylmethane.

Molecular Properties

Compound NameN-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1,6-naphthyridin-1-yl]phenyl]acetamide;methylsulfinylmethane
PubChem CID57388518
Molecular FormulaC29H30FIN4O5S
Molecular Weight692.55 g/mol
Exact Mass692.10
IUPAC NameN-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1,6-naphthyridin-1-yl]phenyl]acetamide;methylsulfinylmethane
SMILESCC(=O)Nc1cccc(N2C(=O)C(C3CC3)C(=O)c3c2c(C)c(=O)n(C)c3Nc2ccc(I)cc2F)c1.CS(C)=O
InChIInChI=1S/C27H24FIN4O4.C2H6OS/c1-13-23-22(25(32(3)26(13)36)31-20-10-9-16(29)11-19(20)28)24(35)21(15-7-8-15)27(37)33(23)18-6-4-5-17(12-18)30-14(2)34;1-4(2)3/h4-6,9-12,15,21,31H,7-8H2,1-3H3,(H,30,34);1-2H3
InChIKeyWQMDHXYLNWZSAF-UHFFFAOYSA-N
XLogP5.02
TPSA117.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.55
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1,6-naphthyridin-1-yl]phenyl]acetamide;methylsulfinylmethane 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 N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1,6-naphthyridin-1-yl]phenyl]acetamide;methylsulfinylmethane?
The IUPAC name of N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1,6-naphthyridin-1-yl]phenyl]acetamide;methylsulfinylmethane (CID 57388518) is N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1,6-naphthyridin-1-yl]phenyl]acetamide;methylsulfinylmethane.
What is the SMILES notation for N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1,6-naphthyridin-1-yl]phenyl]acetamide;methylsulfinylmethane?
The canonical SMILES for N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1,6-naphthyridin-1-yl]phenyl]acetamide;methylsulfinylmethane is CC(=O)Nc1cccc(N2C(=O)C(C3CC3)C(=O)c3c2c(C)c(=O)n(C)c3Nc2ccc(I)cc2F)c1.CS(C)=O.
What is the InChIKey of N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1,6-naphthyridin-1-yl]phenyl]acetamide;methylsulfinylmethane?
The InChIKey is WQMDHXYLNWZSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FIN4O4.C2H6OS/c1-13-23-22(25(32(3)26(13)36)31-20-10-9-16(29)11-19(20)28)24(35)21(15-7-8-15)27(37)33(23)18-6-4-5-17(12-18)30-14(2)34;1-4(2)3/h4-6,9-12,15,21,31H,7-8H2,1-3H3,(H,30,34);1-2H3.
What are the key properties of N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1,6-naphthyridin-1-yl]phenyl]acetamide;methylsulfinylmethane?
N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1,6-naphthyridin-1-yl]phenyl]acetamide;methylsulfinylmethane has a molecular weight of 692.55 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1,6-naphthyridin-1-yl]phenyl]acetamide;methylsulfinylmethane is sourced from PubChem (CID 57388518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).