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

C29H28FN3O4 — CID 146543495

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

N-[3-[[6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]methyl]phenyl]acetamide (PubChem CID 146543495) has the molecular formula C29H28FN3O4 and a molecular weight of 501.56 g/mol. Its IUPAC name is N-[3-[[6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[[6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]methyl]phenyl]acetamide
• PubChem CID: 146543495
• Molecular Formula: C29H28FN3O4
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.21
• IUPAC Name: N-[3-[[6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]methyl]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc(Cc2c(C)n(C3CC3)c(=O)c3c(Nc4ccc(C)cc4F)c(C)c(=O)oc23)c1
• InChI: InChI=1S/C29H28FN3O4/c1-15-8-11-24(23(30)12-15)32-26-16(2)29(36)37-27-22(14-19-6-5-7-20(13-19)31-18(4)34)17(3)33(21-9-10-21)28(35)25(26)27/h5-8,11-13,21,32H,9-10,14H2,1-4H3,(H,31,34)
• InChIKey: DJXHHJOGTGWVMS-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 93.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]methyl]phenyl]acetamide?

The IUPAC name of N-[3-[[6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]methyl]phenyl]acetamide (CID 146543495) is N-[3-[[6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]methyl]phenyl]acetamide.

What is the SMILES notation for N-[3-[[6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]methyl]phenyl]acetamide?

The canonical SMILES for N-[3-[[6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]methyl]phenyl]acetamide is CC(=O)Nc1cccc(Cc2c(C)n(C3CC3)c(=O)c3c(Nc4ccc(C)cc4F)c(C)c(=O)oc23)c1.

What is the InChIKey of N-[3-[[6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]methyl]phenyl]acetamide?

The InChIKey is DJXHHJOGTGWVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O4/c1-15-8-11-24(23(30)12-15)32-26-16(2)29(36)37-27-22(14-19-6-5-7-20(13-19)31-18(4)34)17(3)33(21-9-10-21)28(35)25(26)27/h5-8,11-13,21,32H,9-10,14H2,1-4H3,(H,31,34).

What are the key properties of N-[3-[[6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]methyl]phenyl]acetamide?

N-[3-[[6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]methyl]phenyl]acetamide has a molecular weight of 501.56 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 146543495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).