methyl 2-amino-4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoate

C24H19F4N3O5 — CID 90039427

About methyl 2-amino-4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoate

methyl 2-amino-4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoate (PubChem CID 90039427) has the molecular formula C24H19F4N3O5 and a molecular weight of 505.42 g/mol. Its IUPAC name is methyl 2-amino-4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-amino-4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoate
• PubChem CID: 90039427
• Molecular Formula: C24H19F4N3O5
• Molecular Weight: 505.42 g/mol
• Exact Mass: 505.13
• IUPAC Name: methyl 2-amino-4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoate
• SMILES: COC(=O)c1ccc(C(=O)N[C@]2(c3ccc(OC(F)(F)F)c(F)c3)CCOc3cccnc32)cc1N
• InChI: InChI=1S/C24H19F4N3O5/c1-34-22(33)15-6-4-13(11-17(15)29)21(32)31-23(8-10-35-19-3-2-9-30-20(19)23)14-5-7-18(16(25)12-14)36-24(26,27)28/h2-7,9,11-12H,8,10,29H2,1H3,(H,31,32)/t23-/m0/s1
• InChIKey: VQAKTHZHAYGJQF-QHCPKHFHSA-N
• XLogP: 3.94
• TPSA: 112.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.42
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoate?

The IUPAC name of methyl 2-amino-4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoate (CID 90039427) is methyl 2-amino-4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoate.

What is the SMILES notation for methyl 2-amino-4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoate?

The canonical SMILES for methyl 2-amino-4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)N[C@]2(c3ccc(OC(F)(F)F)c(F)c3)CCOc3cccnc32)cc1N.

What is the InChIKey of methyl 2-amino-4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoate?

The InChIKey is VQAKTHZHAYGJQF-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H19F4N3O5/c1-34-22(33)15-6-4-13(11-17(15)29)21(32)31-23(8-10-35-19-3-2-9-30-20(19)23)14-5-7-18(16(25)12-14)36-24(26,27)28/h2-7,9,11-12H,8,10,29H2,1H3,(H,31,32)/t23-/m0/s1.

What are the key properties of methyl 2-amino-4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoate?

methyl 2-amino-4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoate has a molecular weight of 505.42 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-amino-4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoate is sourced from PubChem (CID 90039427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).