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

C30H30FN3O6 — CID 146543421

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

N-[3-[6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]-2,2-dimethoxyacetamide (PubChem CID 146543421) has the molecular formula C30H30FN3O6 and a molecular weight of 547.58 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]phenyl]-2,2-dimethoxyacetamide.

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]phenyl]-2,2-dimethoxyacetamide
• PubChem CID: 146543421
• Molecular Formula: C30H30FN3O6
• Molecular Weight: 547.58 g/mol
• Exact Mass: 547.21
• IUPAC Name: N-[3-[6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]-2,2-dimethoxyacetamide
• SMILES: COC(OC)C(=O)Nc1cccc(-c2c(C)n(C3CC3)c(=O)c3c(Nc4ccc(C)cc4F)c(C)c(=O)oc23)c1
• InChI: InChI=1S/C30H30FN3O6/c1-15-9-12-22(21(31)13-15)33-25-16(2)29(37)40-26-23(17(3)34(20-10-11-20)28(36)24(25)26)18-7-6-8-19(14-18)32-27(35)30(38-4)39-5/h6-9,12-14,20,30,33H,10-11H2,1-5H3,(H,32,35)
• InChIKey: OYFMBFSDDKLWHS-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 111.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.58
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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]phenyl]-2,2-dimethoxyacetamide?

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]phenyl]-2,2-dimethoxyacetamide (CID 146543421) is N-[3-[6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]-2,2-dimethoxyacetamide.

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]phenyl]-2,2-dimethoxyacetamide?

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]phenyl]-2,2-dimethoxyacetamide is COC(OC)C(=O)Nc1cccc(-c2c(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]phenyl]-2,2-dimethoxyacetamide?

The InChIKey is OYFMBFSDDKLWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O6/c1-15-9-12-22(21(31)13-15)33-25-16(2)29(37)40-26-23(17(3)34(20-10-11-20)28(36)24(25)26)18-7-6-8-19(14-18)32-27(35)30(38-4)39-5/h6-9,12-14,20,30,33H,10-11H2,1-5H3,(H,32,35).

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]phenyl]-2,2-dimethoxyacetamide?

N-[3-[6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]-2,2-dimethoxyacetamide has a molecular weight of 547.58 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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]phenyl]-2,2-dimethoxyacetamide is sourced from PubChem (CID 146543421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).