(3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[2-fluoro-4-[2-fluoro-6-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide

C26H23F5N4O3 — CID 149355577

About (3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[2-fluoro-4-[2-fluoro-6-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide

(3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[2-fluoro-4-[2-fluoro-6-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide (PubChem CID 149355577) has the molecular formula C26H23F5N4O3 and a molecular weight of 534.49 g/mol. Its IUPAC name is (3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[2-fluoro-4-[2-fluoro-6-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[2-fluoro-4-[2-fluoro-6-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
• PubChem CID: 149355577
• Molecular Formula: C26H23F5N4O3
• Molecular Weight: 534.49 g/mol
• Exact Mass: 534.17
• IUPAC Name: (3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[2-fluoro-4-[2-fluoro-6-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
• SMILES: Nc1cncc(C(=O)C[C@@]2(C(=O)NCc3ccc(Nc4c(F)cccc4C(F)(F)F)cc3F)CCOC2)c1
• InChI: InChI=1S/C26H23F5N4O3/c27-20-3-1-2-19(26(29,30)31)23(20)35-18-5-4-15(21(28)9-18)12-34-24(37)25(6-7-38-14-25)10-22(36)16-8-17(32)13-33-11-16/h1-5,8-9,11,13,35H,6-7,10,12,14,32H2,(H,34,37)/t25-/m0/s1
• InChIKey: YGWPNIUBOPEHFW-VWLOTQADSA-N
• XLogP: 5.00
• TPSA: 106.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.49
LogP ≤ 5	5.00
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-[[2-fluoro-4-[2-fluoro-6-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?

The IUPAC name of (3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[2-fluoro-4-[2-fluoro-6-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide (CID 149355577) is (3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[2-fluoro-4-[2-fluoro-6-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide.

What is the SMILES notation for (3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[2-fluoro-4-[2-fluoro-6-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?

The canonical SMILES for (3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[2-fluoro-4-[2-fluoro-6-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide is Nc1cncc(C(=O)C[C@@]2(C(=O)NCc3ccc(Nc4c(F)cccc4C(F)(F)F)cc3F)CCOC2)c1.

What is the InChIKey of (3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[2-fluoro-4-[2-fluoro-6-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?

The InChIKey is YGWPNIUBOPEHFW-VWLOTQADSA-N. The full InChI is InChI=1S/C26H23F5N4O3/c27-20-3-1-2-19(26(29,30)31)23(20)35-18-5-4-15(21(28)9-18)12-34-24(37)25(6-7-38-14-25)10-22(36)16-8-17(32)13-33-11-16/h1-5,8-9,11,13,35H,6-7,10,12,14,32H2,(H,34,37)/t25-/m0/s1.

What are the key properties of (3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[2-fluoro-4-[2-fluoro-6-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?

(3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[2-fluoro-4-[2-fluoro-6-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide has a molecular weight of 534.49 g/mol, XLogP of 5.00, 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-[[2-fluoro-4-[2-fluoro-6-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide is sourced from PubChem (CID 149355577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).