N-[6-[2-(3,3-difluorocyclobutyl)ethynyl]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)benzamide

C30H23F4N7O2S — CID 177237958

About N-[6-[2-(3,3-difluorocyclobutyl)ethynyl]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)benzamide

N-[6-[2-(3,3-difluorocyclobutyl)ethynyl]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)benzamide (PubChem CID 177237958) has the molecular formula C30H23F4N7O2S and a molecular weight of 621.62 g/mol. Its IUPAC name is N-[6-[2-(3,3-difluorocyclobutyl)ethynyl]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)benzamide.

Molecular Properties

• Compound Name: N-[6-[2-(3,3-difluorocyclobutyl)ethynyl]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)benzamide
• PubChem CID: 177237958
• Molecular Formula: C30H23F4N7O2S
• Molecular Weight: 621.62 g/mol
• Exact Mass: 621.16
• IUPAC Name: N-[6-[2-(3,3-difluorocyclobutyl)ethynyl]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)benzamide
• SMILES: COc1cnc(C)cc1-c1cc(-c2ccn(CC(F)F)n2)ccc1C(=O)Nc1nc2ncc(C#CC3CC(F)(F)C3)nc2s1
• InChI: InChI=1S/C30H23F4N7O2S/c1-16-9-22(24(43-2)14-35-16)21-10-18(23-7-8-41(40-23)15-25(31)32)4-6-20(21)27(42)39-29-38-26-28(44-29)37-19(13-36-26)5-3-17-11-30(33,34)12-17/h4,6-10,13-14,17,25H,11-12,15H2,1-2H3,(H,36,38,39,42)
• InChIKey: MKVVKFFSAGBUFU-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 107.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.62
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(3,3-difluorocyclobutyl)ethynyl]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)benzamide?

The IUPAC name of N-[6-[2-(3,3-difluorocyclobutyl)ethynyl]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)benzamide (CID 177237958) is N-[6-[2-(3,3-difluorocyclobutyl)ethynyl]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)benzamide.

What is the SMILES notation for N-[6-[2-(3,3-difluorocyclobutyl)ethynyl]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)benzamide?

The canonical SMILES for N-[6-[2-(3,3-difluorocyclobutyl)ethynyl]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)benzamide is COc1cnc(C)cc1-c1cc(-c2ccn(CC(F)F)n2)ccc1C(=O)Nc1nc2ncc(C#CC3CC(F)(F)C3)nc2s1.

What is the InChIKey of N-[6-[2-(3,3-difluorocyclobutyl)ethynyl]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)benzamide?

The InChIKey is MKVVKFFSAGBUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F4N7O2S/c1-16-9-22(24(43-2)14-35-16)21-10-18(23-7-8-41(40-23)15-25(31)32)4-6-20(21)27(42)39-29-38-26-28(44-29)37-19(13-36-26)5-3-17-11-30(33,34)12-17/h4,6-10,13-14,17,25H,11-12,15H2,1-2H3,(H,36,38,39,42).

What are the key properties of N-[6-[2-(3,3-difluorocyclobutyl)ethynyl]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)benzamide?

N-[6-[2-(3,3-difluorocyclobutyl)ethynyl]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)benzamide has a molecular weight of 621.62 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-(3,3-difluorocyclobutyl)ethynyl]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)benzamide is sourced from PubChem (CID 177237958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).