(2R,3S,4S,5R)-N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-4-cyclopropyl-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide

C23H24F5N3O4 — CID 156545968

About (2R,3S,4S,5R)-N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-4-cyclopropyl-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide

(2R,3S,4S,5R)-N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-4-cyclopropyl-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 156545968) has the molecular formula C23H24F5N3O4 and a molecular weight of 501.45 g/mol. Its IUPAC name is (2R,3S,4S,5R)-N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-4-cyclopropyl-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4S,5R)-N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-4-cyclopropyl-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide
• PubChem CID: 156545968
• Molecular Formula: C23H24F5N3O4
• Molecular Weight: 501.45 g/mol
• Exact Mass: 501.17
• IUPAC Name: (2R,3S,4S,5R)-N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-4-cyclopropyl-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide
• SMILES: COc1c([C@H]2[C@H](C(=O)Nc3ccnc(C(N)O)c3)O[C@@](C)(C(F)(F)F)[C@H]2C2CC2)ccc(F)c1F
• InChI: InChI=1S/C23H24F5N3O4/c1-22(23(26,27)28)16(10-3-4-10)15(12-5-6-13(24)17(25)18(12)34-2)19(35-22)21(33)31-11-7-8-30-14(9-11)20(29)32/h5-10,15-16,19-20,32H,3-4,29H2,1-2H3,(H,30,31,33)/t15-,16+,19-,20?,22-/m1/s1
• InChIKey: GSLZXHXRQUHKGP-CUUBYDIBSA-N
• XLogP: 3.79
• TPSA: 106.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.45
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 (2R,3S,4S,5R)-N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-4-cyclopropyl-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide?

The IUPAC name of (2R,3S,4S,5R)-N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-4-cyclopropyl-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide (CID 156545968) is (2R,3S,4S,5R)-N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-4-cyclopropyl-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide.

What is the SMILES notation for (2R,3S,4S,5R)-N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-4-cyclopropyl-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide?

The canonical SMILES for (2R,3S,4S,5R)-N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-4-cyclopropyl-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide is COc1c([C@H]2[C@H](C(=O)Nc3ccnc(C(N)O)c3)O[C@@](C)(C(F)(F)F)[C@H]2C2CC2)ccc(F)c1F.

What is the InChIKey of (2R,3S,4S,5R)-N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-4-cyclopropyl-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide?

The InChIKey is GSLZXHXRQUHKGP-CUUBYDIBSA-N. The full InChI is InChI=1S/C23H24F5N3O4/c1-22(23(26,27)28)16(10-3-4-10)15(12-5-6-13(24)17(25)18(12)34-2)19(35-22)21(33)31-11-7-8-30-14(9-11)20(29)32/h5-10,15-16,19-20,32H,3-4,29H2,1-2H3,(H,30,31,33)/t15-,16+,19-,20?,22-/m1/s1.

What are the key properties of (2R,3S,4S,5R)-N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-4-cyclopropyl-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide?

(2R,3S,4S,5R)-N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-4-cyclopropyl-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 501.45 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R)-N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-4-cyclopropyl-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 156545968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).