(3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide

C26H24F4N4O3 — CID 159702603

About (3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide

(3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide (PubChem CID 159702603) has the molecular formula C26H24F4N4O3 and a molecular weight of 516.50 g/mol. Its IUPAC name is (3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
• PubChem CID: 159702603
• Molecular Formula: C26H24F4N4O3
• Molecular Weight: 516.50 g/mol
• Exact Mass: 516.18
• IUPAC Name: (3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
• SMILES: Nc1cncc(C(=O)C[C@@]2(C(=O)NCc3ccc(Nc4ccc(F)cc4C(F)(F)F)cc3)CCOC2)c1
• InChI: InChI=1S/C26H24F4N4O3/c27-18-3-6-22(21(10-18)26(28,29)30)34-20-4-1-16(2-5-20)12-33-24(36)25(7-8-37-15-25)11-23(35)17-9-19(31)14-32-13-17/h1-6,9-10,13-14,34H,7-8,11-12,15,31H2,(H,33,36)/t25-/m0/s1
• InChIKey: MXUUMTIYLAKJON-VWLOTQADSA-N
• XLogP: 4.86
• TPSA: 106.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.50
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?

The IUPAC name of (3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide (CID 159702603) is (3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide.

What is the SMILES notation for (3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?

The canonical SMILES for (3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide is Nc1cncc(C(=O)C[C@@]2(C(=O)NCc3ccc(Nc4ccc(F)cc4C(F)(F)F)cc3)CCOC2)c1.

What is the InChIKey of (3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?

The InChIKey is MXUUMTIYLAKJON-VWLOTQADSA-N. The full InChI is InChI=1S/C26H24F4N4O3/c27-18-3-6-22(21(10-18)26(28,29)30)34-20-4-1-16(2-5-20)12-33-24(36)25(7-8-37-15-25)11-23(35)17-9-19(31)14-32-13-17/h1-6,9-10,13-14,34H,7-8,11-12,15,31H2,(H,33,36)/t25-/m0/s1.

What are the key properties of (3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?

(3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide has a molecular weight of 516.50 g/mol, XLogP of 4.86, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide is sourced from PubChem (CID 159702603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).