N-[4-methyl-3-[1-methyl-2-oxo-7-[3-(prop-1-en-2-ylamino)anilino]-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide

C33H28F3N5O2 — CID 143032078

About N-[4-methyl-3-[1-methyl-2-oxo-7-[3-(prop-1-en-2-ylamino)anilino]-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[1-methyl-2-oxo-7-[3-(prop-1-en-2-ylamino)anilino]-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 143032078) has the molecular formula C33H28F3N5O2 and a molecular weight of 583.61 g/mol. Its IUPAC name is N-[4-methyl-3-[1-methyl-2-oxo-7-[3-(prop-1-en-2-ylamino)anilino]-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[1-methyl-2-oxo-7-[3-(prop-1-en-2-ylamino)anilino]-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 143032078
• Molecular Formula: C33H28F3N5O2
• Molecular Weight: 583.61 g/mol
• Exact Mass: 583.22
• IUPAC Name: N-[4-methyl-3-[1-methyl-2-oxo-7-[3-(prop-1-en-2-ylamino)anilino]-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: C=C(C)Nc1cccc(Nc2cc3c(cn2)cc(-c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)c(=O)n3C)c1
• InChI: InChI=1S/C33H28F3N5O2/c1-19(2)38-24-9-6-10-25(15-24)39-30-17-29-22(18-37-30)14-28(32(43)41(29)4)27-16-26(12-11-20(27)3)40-31(42)21-7-5-8-23(13-21)33(34,35)36/h5-18,38H,1H2,2-4H3,(H,37,39)(H,40,42)
• InChIKey: JXGXZTUVIJXEFB-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 88.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.61
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[1-methyl-2-oxo-7-[3-(prop-1-en-2-ylamino)anilino]-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-methyl-3-[1-methyl-2-oxo-7-[3-(prop-1-en-2-ylamino)anilino]-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 143032078) is N-[4-methyl-3-[1-methyl-2-oxo-7-[3-(prop-1-en-2-ylamino)anilino]-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-methyl-3-[1-methyl-2-oxo-7-[3-(prop-1-en-2-ylamino)anilino]-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-methyl-3-[1-methyl-2-oxo-7-[3-(prop-1-en-2-ylamino)anilino]-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is C=C(C)Nc1cccc(Nc2cc3c(cn2)cc(-c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)c(=O)n3C)c1.

What is the InChIKey of N-[4-methyl-3-[1-methyl-2-oxo-7-[3-(prop-1-en-2-ylamino)anilino]-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is JXGXZTUVIJXEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N5O2/c1-19(2)38-24-9-6-10-25(15-24)39-30-17-29-22(18-37-30)14-28(32(43)41(29)4)27-16-26(12-11-20(27)3)40-31(42)21-7-5-8-23(13-21)33(34,35)36/h5-18,38H,1H2,2-4H3,(H,37,39)(H,40,42).

What are the key properties of N-[4-methyl-3-[1-methyl-2-oxo-7-[3-(prop-1-en-2-ylamino)anilino]-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?

N-[4-methyl-3-[1-methyl-2-oxo-7-[3-(prop-1-en-2-ylamino)anilino]-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 583.61 g/mol, XLogP of 7.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[1-methyl-2-oxo-7-[3-(prop-1-en-2-ylamino)anilino]-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 143032078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).