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

C26H26F3N5O4 — CID 148614460

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

(3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[5-[4-methoxy-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]oxolane-3-carboxamide (PubChem CID 148614460) has the molecular formula C26H26F3N5O4 and a molecular weight of 529.52 g/mol. Its IUPAC name is (3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[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-[[5-[4-methoxy-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]oxolane-3-carboxamide
• PubChem CID: 148614460
• Molecular Formula: C26H26F3N5O4
• Molecular Weight: 529.52 g/mol
• Exact Mass: 529.19
• IUPAC Name: (3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[5-[4-methoxy-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]oxolane-3-carboxamide
• SMILES: COc1ccc(Nc2ccc(CNC(=O)[C@]3(CC(=O)c4cncc(N)c4)CCOC3)nc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C26H26F3N5O4/c1-37-20-4-5-22(21(9-20)26(27,28)29)34-19-3-2-18(32-14-19)13-33-24(36)25(6-7-38-15-25)10-23(35)16-8-17(30)12-31-11-16/h2-5,8-9,11-12,14,34H,6-7,10,13,15,30H2,1H3,(H,33,36)/t25-/m0/s1
• InChIKey: NFACRVULBFWOCQ-VWLOTQADSA-N
• XLogP: 4.13
• TPSA: 128.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.52
LogP ≤ 5	4.13
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-[[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-[[5-[4-methoxy-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]oxolane-3-carboxamide (CID 148614460) is (3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[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-[[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-[[5-[4-methoxy-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]oxolane-3-carboxamide is COc1ccc(Nc2ccc(CNC(=O)[C@]3(CC(=O)c4cncc(N)c4)CCOC3)nc2)c(C(F)(F)F)c1.

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

The InChIKey is NFACRVULBFWOCQ-VWLOTQADSA-N. The full InChI is InChI=1S/C26H26F3N5O4/c1-37-20-4-5-22(21(9-20)26(27,28)29)34-19-3-2-18(32-14-19)13-33-24(36)25(6-7-38-15-25)10-23(35)16-8-17(30)12-31-11-16/h2-5,8-9,11-12,14,34H,6-7,10,13,15,30H2,1H3,(H,33,36)/t25-/m0/s1.

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

(3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[5-[4-methoxy-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]oxolane-3-carboxamide has a molecular weight of 529.52 g/mol, XLogP of 4.13, 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-[[5-[4-methoxy-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]oxolane-3-carboxamide is sourced from PubChem (CID 148614460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).