4-[[(2S,3R,4R,5S)-3-(5-chloro-3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide

C21H19ClF5N3O4 — CID 169047000

About 4-[[(2S,3R,4R,5S)-3-(5-chloro-3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide

4-[[(2S,3R,4R,5S)-3-(5-chloro-3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 169047000) has the molecular formula C21H19ClF5N3O4 and a molecular weight of 507.84 g/mol. Its IUPAC name is 4-[[(2S,3R,4R,5S)-3-(5-chloro-3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[(2S,3R,4R,5S)-3-(5-chloro-3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
• PubChem CID: 169047000
• Molecular Formula: C21H19ClF5N3O4
• Molecular Weight: 507.84 g/mol
• Exact Mass: 507.10
• IUPAC Name: 4-[[(2S,3R,4R,5S)-3-(5-chloro-3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-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]2C)cc(Cl)c(F)c1F
• InChI: InChI=1S/C21H19ClF5N3O4/c1-8-13(10-7-11(22)14(23)15(24)16(10)33-3)17(34-20(8,2)21(25,26)27)19(32)30-9-4-5-29-12(6-9)18(28)31/h4-8,13,17H,1-3H3,(H2,28,31)(H,29,30,32)/t8-,13-,17+,20+/m1/s1
• InChIKey: ZHKBRBJYGGNJGP-AXJKXDTQSA-N
• XLogP: 4.20
• TPSA: 103.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.84
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3R,4R,5S)-3-(5-chloro-3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?

The IUPAC name of 4-[[(2S,3R,4R,5S)-3-(5-chloro-3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (CID 169047000) is 4-[[(2S,3R,4R,5S)-3-(5-chloro-3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.

What is the SMILES notation for 4-[[(2S,3R,4R,5S)-3-(5-chloro-3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?

The canonical SMILES for 4-[[(2S,3R,4R,5S)-3-(5-chloro-3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-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]2C)cc(Cl)c(F)c1F.

What is the InChIKey of 4-[[(2S,3R,4R,5S)-3-(5-chloro-3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?

The InChIKey is ZHKBRBJYGGNJGP-AXJKXDTQSA-N. The full InChI is InChI=1S/C21H19ClF5N3O4/c1-8-13(10-7-11(22)14(23)15(24)16(10)33-3)17(34-20(8,2)21(25,26)27)19(32)30-9-4-5-29-12(6-9)18(28)31/h4-8,13,17H,1-3H3,(H2,28,31)(H,29,30,32)/t8-,13-,17+,20+/m1/s1.

What are the key properties of 4-[[(2S,3R,4R,5S)-3-(5-chloro-3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?

4-[[(2S,3R,4R,5S)-3-(5-chloro-3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 507.84 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,3R,4R,5S)-3-(5-chloro-3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 169047000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).