2-amino-N-[(4R)-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]benzamide

C29H24Cl3N3O2 — CID 46888721

About 2-amino-N-[(4R)-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]benzamide

2-amino-N-[(4R)-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]benzamide (PubChem CID 46888721) has the molecular formula C29H24Cl3N3O2 and a molecular weight of 552.89 g/mol. Its IUPAC name is 2-amino-N-[(4R)-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]benzamide.

Molecular Properties

• Compound Name: 2-amino-N-[(4R)-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]benzamide
• PubChem CID: 46888721
• Molecular Formula: C29H24Cl3N3O2
• Molecular Weight: 552.89 g/mol
• Exact Mass: 551.09
• IUPAC Name: 2-amino-N-[(4R)-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]benzamide
• SMILES: CC1(C)C[C@@H](NC(=O)c2ccccc2N)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
• InChI: InChI=1S/C29H24Cl3N3O2/c1-29(2)15-25(34-27(36)20-5-3-4-6-24(20)33)22-14-21(16-7-9-17(30)10-8-16)26(35-28(22)37-29)19-12-11-18(31)13-23(19)32/h3-14,25H,15,33H2,1-2H3,(H,34,36)/t25-/m1/s1
• InChIKey: VYDCJJLOXCGZJB-RUZDIDTESA-N
• XLogP: 7.99
• TPSA: 77.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.89
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(4R)-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]benzamide?

The IUPAC name of 2-amino-N-[(4R)-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]benzamide (CID 46888721) is 2-amino-N-[(4R)-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]benzamide.

What is the SMILES notation for 2-amino-N-[(4R)-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]benzamide?

The canonical SMILES for 2-amino-N-[(4R)-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]benzamide is CC1(C)C[C@@H](NC(=O)c2ccccc2N)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1.

What is the InChIKey of 2-amino-N-[(4R)-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]benzamide?

The InChIKey is VYDCJJLOXCGZJB-RUZDIDTESA-N. The full InChI is InChI=1S/C29H24Cl3N3O2/c1-29(2)15-25(34-27(36)20-5-3-4-6-24(20)33)22-14-21(16-7-9-17(30)10-8-16)26(35-28(22)37-29)19-12-11-18(31)13-23(19)32/h3-14,25H,15,33H2,1-2H3,(H,34,36)/t25-/m1/s1.

What are the key properties of 2-amino-N-[(4R)-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]benzamide?

2-amino-N-[(4R)-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]benzamide has a molecular weight of 552.89 g/mol, XLogP of 7.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(4R)-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]benzamide is sourced from PubChem (CID 46888721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).