N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(oxetan-2-yl)benzamide

C27H21F2N5O3S — CID 177237955

About N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(oxetan-2-yl)benzamide

N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(oxetan-2-yl)benzamide (PubChem CID 177237955) has the molecular formula C27H21F2N5O3S and a molecular weight of 533.56 g/mol. Its IUPAC name is N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(oxetan-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(oxetan-2-yl)benzamide
• PubChem CID: 177237955
• Molecular Formula: C27H21F2N5O3S
• Molecular Weight: 533.56 g/mol
• Exact Mass: 533.13
• IUPAC Name: N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(oxetan-2-yl)benzamide
• SMILES: COc1cnc(C(F)F)cc1-c1cc(C2CCO2)ccc1C(=O)Nc1nc2ncc(C#CC3CC3)nc2s1
• InChI: InChI=1S/C27H21F2N5O3S/c1-36-22-13-30-20(23(28)29)11-19(22)18-10-15(21-8-9-37-21)5-7-17(18)25(35)34-27-33-24-26(38-27)32-16(12-31-24)6-4-14-2-3-14/h5,7,10-14,21,23H,2-3,8-9H2,1H3,(H,31,33,34,35)
• InChIKey: JTMLDAVYPXRPNY-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 99.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.56
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(oxetan-2-yl)benzamide?

The IUPAC name of N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(oxetan-2-yl)benzamide (CID 177237955) is N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(oxetan-2-yl)benzamide.

What is the SMILES notation for N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(oxetan-2-yl)benzamide?

The canonical SMILES for N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(oxetan-2-yl)benzamide is COc1cnc(C(F)F)cc1-c1cc(C2CCO2)ccc1C(=O)Nc1nc2ncc(C#CC3CC3)nc2s1.

What is the InChIKey of N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(oxetan-2-yl)benzamide?

The InChIKey is JTMLDAVYPXRPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N5O3S/c1-36-22-13-30-20(23(28)29)11-19(22)18-10-15(21-8-9-37-21)5-7-17(18)25(35)34-27-33-24-26(38-27)32-16(12-31-24)6-4-14-2-3-14/h5,7,10-14,21,23H,2-3,8-9H2,1H3,(H,31,33,34,35).

What are the key properties of N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(oxetan-2-yl)benzamide?

N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(oxetan-2-yl)benzamide has a molecular weight of 533.56 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(oxetan-2-yl)benzamide is sourced from PubChem (CID 177237955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).