4-[[(2R,3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-(prop-2-enoylamino)pyridine-2-carboxamide

C23H21F5N4O5 — CID 176860431

About 4-[[(2R,3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-(prop-2-enoylamino)pyridine-2-carboxamide

4-[[(2R,3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-(prop-2-enoylamino)pyridine-2-carboxamide (PubChem CID 176860431) has the molecular formula C23H21F5N4O5 and a molecular weight of 528.43 g/mol. Its IUPAC name is 4-[[(2R,3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-(prop-2-enoylamino)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[(2R,3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-(prop-2-enoylamino)pyridine-2-carboxamide
• PubChem CID: 176860431
• Molecular Formula: C23H21F5N4O5
• Molecular Weight: 528.43 g/mol
• Exact Mass: 528.14
• IUPAC Name: 4-[[(2R,3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-(prop-2-enoylamino)pyridine-2-carboxamide
• SMILES: C=CC(=O)Nc1cc(NC(=O)[C@@H]2O[C@@](C)(C(F)(F)F)C[C@H]2c2ccc(F)c(F)c2OC)cc(C(N)=O)n1
• InChI: InChI=1S/C23H21F5N4O5/c1-4-16(33)32-15-8-10(7-14(31-15)20(29)34)30-21(35)19-12(9-22(2,37-19)23(26,27)28)11-5-6-13(24)17(25)18(11)36-3/h4-8,12,19H,1,9H2,2-3H3,(H2,29,34)(H2,30,31,32,33,35)/t12-,19+,22+/m0/s1
• InChIKey: CHTMSLZGMYGXJG-SAWWVNKFSA-N
• XLogP: 3.42
• TPSA: 132.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.43
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-(prop-2-enoylamino)pyridine-2-carboxamide?

The IUPAC name of 4-[[(2R,3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-(prop-2-enoylamino)pyridine-2-carboxamide (CID 176860431) is 4-[[(2R,3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-(prop-2-enoylamino)pyridine-2-carboxamide.

What is the SMILES notation for 4-[[(2R,3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-(prop-2-enoylamino)pyridine-2-carboxamide?

The canonical SMILES for 4-[[(2R,3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-(prop-2-enoylamino)pyridine-2-carboxamide is C=CC(=O)Nc1cc(NC(=O)[C@@H]2O[C@@](C)(C(F)(F)F)C[C@H]2c2ccc(F)c(F)c2OC)cc(C(N)=O)n1.

What is the InChIKey of 4-[[(2R,3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-(prop-2-enoylamino)pyridine-2-carboxamide?

The InChIKey is CHTMSLZGMYGXJG-SAWWVNKFSA-N. The full InChI is InChI=1S/C23H21F5N4O5/c1-4-16(33)32-15-8-10(7-14(31-15)20(29)34)30-21(35)19-12(9-22(2,37-19)23(26,27)28)11-5-6-13(24)17(25)18(11)36-3/h4-8,12,19H,1,9H2,2-3H3,(H2,29,34)(H2,30,31,32,33,35)/t12-,19+,22+/m0/s1.

What are the key properties of 4-[[(2R,3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-(prop-2-enoylamino)pyridine-2-carboxamide?

4-[[(2R,3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-(prop-2-enoylamino)pyridine-2-carboxamide has a molecular weight of 528.43 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R,3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-(prop-2-enoylamino)pyridine-2-carboxamide is sourced from PubChem (CID 176860431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).