(2R)-2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(2,5-difluorophenyl)-N-(1,3-thiazol-2-yl)acetamide

C26H17F2N5O2S — CID 175748518

About (2R)-2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(2,5-difluorophenyl)-N-(1,3-thiazol-2-yl)acetamide

(2R)-2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(2,5-difluorophenyl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 175748518) has the molecular formula C26H17F2N5O2S and a molecular weight of 501.52 g/mol. Its IUPAC name is (2R)-2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(2,5-difluorophenyl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(2,5-difluorophenyl)-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 175748518
• Molecular Formula: C26H17F2N5O2S
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.11
• IUPAC Name: (2R)-2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(2,5-difluorophenyl)-N-(1,3-thiazol-2-yl)acetamide
• SMILES: Nc1ccc(C#Cc2ccc3c(c2)C(=O)N([C@@H](C(=O)Nc2nccs2)c2cc(F)ccc2F)C3)cn1
• InChI: InChI=1S/C26H17F2N5O2S/c27-18-6-7-21(28)20(12-18)23(24(34)32-26-30-9-10-36-26)33-14-17-5-3-15(11-19(17)25(33)35)1-2-16-4-8-22(29)31-13-16/h3-13,23H,14H2,(H2,29,31)(H,30,32,34)/t23-/m1/s1
• InChIKey: CFMIXNNSTBAFEQ-HSZRJFAPSA-N
• XLogP: 4.13
• TPSA: 101.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.52
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(2,5-difluorophenyl)-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of (2R)-2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(2,5-difluorophenyl)-N-(1,3-thiazol-2-yl)acetamide (CID 175748518) is (2R)-2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(2,5-difluorophenyl)-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for (2R)-2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(2,5-difluorophenyl)-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for (2R)-2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(2,5-difluorophenyl)-N-(1,3-thiazol-2-yl)acetamide is Nc1ccc(C#Cc2ccc3c(c2)C(=O)N([C@@H](C(=O)Nc2nccs2)c2cc(F)ccc2F)C3)cn1.

What is the InChIKey of (2R)-2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(2,5-difluorophenyl)-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is CFMIXNNSTBAFEQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H17F2N5O2S/c27-18-6-7-21(28)20(12-18)23(24(34)32-26-30-9-10-36-26)33-14-17-5-3-15(11-19(17)25(33)35)1-2-16-4-8-22(29)31-13-16/h3-13,23H,14H2,(H2,29,31)(H,30,32,34)/t23-/m1/s1.

What are the key properties of (2R)-2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(2,5-difluorophenyl)-N-(1,3-thiazol-2-yl)acetamide?

(2R)-2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(2,5-difluorophenyl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 501.52 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(2,5-difluorophenyl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 175748518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).