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

C26H25ClF3N5O3 — CID 161378036

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

(3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-methyl-2-pyridinyl]methyl]oxolane-3-carboxamide (PubChem CID 161378036) has the molecular formula C26H25ClF3N5O3 and a molecular weight of 547.97 g/mol. Its IUPAC name is (3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-methyl-2-pyridinyl]methyl]oxolane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-methyl-2-pyridinyl]methyl]oxolane-3-carboxamide
• PubChem CID: 161378036
• Molecular Formula: C26H25ClF3N5O3
• Molecular Weight: 547.97 g/mol
• Exact Mass: 547.16
• IUPAC Name: (3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-methyl-2-pyridinyl]methyl]oxolane-3-carboxamide
• SMILES: Cc1cc(Nc2ccc(Cl)cc2C(F)(F)F)cnc1CNC(=O)[C@]1(CC(=O)c2cncc(N)c2)CCOC1
• InChI: InChI=1S/C26H25ClF3N5O3/c1-15-6-19(35-21-3-2-17(27)8-20(21)26(28,29)30)12-33-22(15)13-34-24(37)25(4-5-38-14-25)9-23(36)16-7-18(31)11-32-10-16/h2-3,6-8,10-12,35H,4-5,9,13-14,31H2,1H3,(H,34,37)/t25-/m0/s1
• InChIKey: VRILVRHKOPOWRY-VWLOTQADSA-N
• XLogP: 5.08
• TPSA: 119.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.97
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-methyl-2-pyridinyl]methyl]oxolane-3-carboxamide (CID 161378036) is (3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-methyl-2-pyridinyl]methyl]oxolane-3-carboxamide.

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

The canonical SMILES for (3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-methyl-2-pyridinyl]methyl]oxolane-3-carboxamide is Cc1cc(Nc2ccc(Cl)cc2C(F)(F)F)cnc1CNC(=O)[C@]1(CC(=O)c2cncc(N)c2)CCOC1.

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

The InChIKey is VRILVRHKOPOWRY-VWLOTQADSA-N. The full InChI is InChI=1S/C26H25ClF3N5O3/c1-15-6-19(35-21-3-2-17(27)8-20(21)26(28,29)30)12-33-22(15)13-34-24(37)25(4-5-38-14-25)9-23(36)16-7-18(31)11-32-10-16/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-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-methyl-2-pyridinyl]methyl]oxolane-3-carboxamide?

(3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-methyl-2-pyridinyl]methyl]oxolane-3-carboxamide has a molecular weight of 547.97 g/mol, XLogP of 5.08, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-methyl-2-pyridinyl]methyl]oxolane-3-carboxamide is sourced from PubChem (CID 161378036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).