benzyl N-[6-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-8-chloro-4-cyclopropyl-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate

C22H23ClF3N3O4 — CID 122502902

About benzyl N-[6-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-8-chloro-4-cyclopropyl-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate

benzyl N-[6-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-8-chloro-4-cyclopropyl-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate (PubChem CID 122502902) has the molecular formula C22H23ClF3N3O4 and a molecular weight of 485.89 g/mol. Its IUPAC name is benzyl N-[6-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-8-chloro-4-cyclopropyl-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[6-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-8-chloro-4-cyclopropyl-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate
• PubChem CID: 122502902
• Molecular Formula: C22H23ClF3N3O4
• Molecular Weight: 485.89 g/mol
• Exact Mass: 485.13
• IUPAC Name: benzyl N-[6-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-8-chloro-4-cyclopropyl-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate
• SMILES: NCC(O)(c1cc2c(c(Cl)n1)OCCC2(NC(=O)OCc1ccccc1)C1CC1)C(F)(F)F
• InChI: InChI=1S/C22H23ClF3N3O4/c23-18-17-15(10-16(28-18)21(31,12-27)22(24,25)26)20(8-9-32-17,14-6-7-14)29-19(30)33-11-13-4-2-1-3-5-13/h1-5,10,14,31H,6-9,11-12,27H2,(H,29,30)
• InChIKey: VWCCCWKUUIJNLX-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 106.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.89
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-8-chloro-4-cyclopropyl-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate?

The IUPAC name of benzyl N-[6-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-8-chloro-4-cyclopropyl-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate (CID 122502902) is benzyl N-[6-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-8-chloro-4-cyclopropyl-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate.

What is the SMILES notation for benzyl N-[6-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-8-chloro-4-cyclopropyl-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate?

The canonical SMILES for benzyl N-[6-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-8-chloro-4-cyclopropyl-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate is NCC(O)(c1cc2c(c(Cl)n1)OCCC2(NC(=O)OCc1ccccc1)C1CC1)C(F)(F)F.

What is the InChIKey of benzyl N-[6-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-8-chloro-4-cyclopropyl-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate?

The InChIKey is VWCCCWKUUIJNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N3O4/c23-18-17-15(10-16(28-18)21(31,12-27)22(24,25)26)20(8-9-32-17,14-6-7-14)29-19(30)33-11-13-4-2-1-3-5-13/h1-5,10,14,31H,6-9,11-12,27H2,(H,29,30).

What are the key properties of benzyl N-[6-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-8-chloro-4-cyclopropyl-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate?

benzyl N-[6-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-8-chloro-4-cyclopropyl-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate has a molecular weight of 485.89 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[6-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-8-chloro-4-cyclopropyl-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate is sourced from PubChem (CID 122502902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).