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

C26H25F4N5O4 — CID 159688566

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

(3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[3-fluoro-5-[4-methoxy-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]oxolane-3-carboxamide (PubChem CID 159688566) has the molecular formula C26H25F4N5O4 and a molecular weight of 547.51 g/mol. Its IUPAC name is (3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[3-fluoro-5-[4-methoxy-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]oxolane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[3-fluoro-5-[4-methoxy-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]oxolane-3-carboxamide
• PubChem CID: 159688566
• Molecular Formula: C26H25F4N5O4
• Molecular Weight: 547.51 g/mol
• Exact Mass: 547.18
• IUPAC Name: (3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[3-fluoro-5-[4-methoxy-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]oxolane-3-carboxamide
• SMILES: COc1ccc(Nc2cnc(CNC(=O)[C@]3(CC(=O)c4cncc(N)c4)CCOC3)c(F)c2)c(C(F)(F)F)c1
• InChI: InChI=1S/C26H25F4N5O4/c1-38-18-2-3-21(19(8-18)26(28,29)30)35-17-7-20(27)22(33-12-17)13-34-24(37)25(4-5-39-14-25)9-23(36)15-6-16(31)11-32-10-15/h2-3,6-8,10-12,35H,4-5,9,13-14,31H2,1H3,(H,34,37)/t25-/m0/s1
• InChIKey: YTYWEIBFGGXUBT-VWLOTQADSA-N
• XLogP: 4.26
• TPSA: 128.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.51
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[3-fluoro-5-[4-methoxy-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]oxolane-3-carboxamide (CID 159688566) is (3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[3-fluoro-5-[4-methoxy-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]oxolane-3-carboxamide.

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

The canonical SMILES for (3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[3-fluoro-5-[4-methoxy-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]oxolane-3-carboxamide is COc1ccc(Nc2cnc(CNC(=O)[C@]3(CC(=O)c4cncc(N)c4)CCOC3)c(F)c2)c(C(F)(F)F)c1.

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

The InChIKey is YTYWEIBFGGXUBT-VWLOTQADSA-N. The full InChI is InChI=1S/C26H25F4N5O4/c1-38-18-2-3-21(19(8-18)26(28,29)30)35-17-7-20(27)22(33-12-17)13-34-24(37)25(4-5-39-14-25)9-23(36)15-6-16(31)11-32-10-15/h2-3,6-8,10-12,35H,4-5,9,13-14,31H2,1H3,(H,34,37)/t25-/m0/s1.

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

(3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[3-fluoro-5-[4-methoxy-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]oxolane-3-carboxamide has a molecular weight of 547.51 g/mol, XLogP of 4.26, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[3-fluoro-5-[4-methoxy-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]oxolane-3-carboxamide is sourced from PubChem (CID 159688566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).