6-[3-[2-[6-(2-cyclohexyl-2-oxoethyl)-1,3-benzoxazol-2-yl]ethyl]cyclobutyl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide

C₃₀H₃₅N₇O₃ — CID 171524793

About 6-[3-[2-[6-(2-cyclohexyl-2-oxoethyl)-1,3-benzoxazol-2-yl]ethyl]cyclobutyl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide

6-[3-[2-[6-(2-cyclohexyl-2-oxoethyl)-1,3-benzoxazol-2-yl]ethyl]cyclobutyl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide (PubChem CID 171524793) has the molecular formula C₃₀H₃₅N₇O₃ and a molecular weight of 541.66 g/mol. Its IUPAC name is 6-[3-[2-[6-(2-cyclohexyl-2-oxoethyl)-1,3-benzoxazol-2-yl]ethyl]cyclobutyl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[3-[2-[6-(2-cyclohexyl-2-oxoethyl)-1,3-benzoxazol-2-yl]ethyl]cyclobutyl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
• PubChem CID: 171524793
• Molecular Formula: C₃₀H₃₅N₇O₃
• Molecular Weight: 541.66 g/mol
• Exact Mass: 541.28
• IUPAC Name: 6-[3-[2-[6-(2-cyclohexyl-2-oxoethyl)-1,3-benzoxazol-2-yl]ethyl]cyclobutyl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
• SMILES: Cn1cc(Nc2ncc(C3CC(CCc4nc5ccc(CC(=O)C6CCCCC6)cc5o4)C3)nc2C(N)=O)cn1
• InChI: InChI=1S/C30H35N7O3/c1-37-17-22(15-33-37)34-30-28(29(31)39)36-24(16-32-30)21-11-18(12-21)8-10-27-35-23-9-7-19(14-26(23)40-27)13-25(38)20-5-3-2-4-6-20/h7,9,14-18,20-21H,2-6,8,10-13H2,1H3,(H2,31,39)(H,32,34)
• InChIKey: NZYIUMQOZLCUOI-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 141.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.66
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-[6-(2-cyclohexyl-2-oxoethyl)-1,3-benzoxazol-2-yl]ethyl]cyclobutyl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide?

The IUPAC name of 6-[3-[2-[6-(2-cyclohexyl-2-oxoethyl)-1,3-benzoxazol-2-yl]ethyl]cyclobutyl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide (CID 171524793) is 6-[3-[2-[6-(2-cyclohexyl-2-oxoethyl)-1,3-benzoxazol-2-yl]ethyl]cyclobutyl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide.

What is the SMILES notation for 6-[3-[2-[6-(2-cyclohexyl-2-oxoethyl)-1,3-benzoxazol-2-yl]ethyl]cyclobutyl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide?

The canonical SMILES for 6-[3-[2-[6-(2-cyclohexyl-2-oxoethyl)-1,3-benzoxazol-2-yl]ethyl]cyclobutyl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide is Cn1cc(Nc2ncc(C3CC(CCc4nc5ccc(CC(=O)C6CCCCC6)cc5o4)C3)nc2C(N)=O)cn1.

What is the InChIKey of 6-[3-[2-[6-(2-cyclohexyl-2-oxoethyl)-1,3-benzoxazol-2-yl]ethyl]cyclobutyl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide?

The InChIKey is NZYIUMQOZLCUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O3/c1-37-17-22(15-33-37)34-30-28(29(31)39)36-24(16-32-30)21-11-18(12-21)8-10-27-35-23-9-7-19(14-26(23)40-27)13-25(38)20-5-3-2-4-6-20/h7,9,14-18,20-21H,2-6,8,10-13H2,1H3,(H2,31,39)(H,32,34).

What are the key properties of 6-[3-[2-[6-(2-cyclohexyl-2-oxoethyl)-1,3-benzoxazol-2-yl]ethyl]cyclobutyl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide?

6-[3-[2-[6-(2-cyclohexyl-2-oxoethyl)-1,3-benzoxazol-2-yl]ethyl]cyclobutyl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide has a molecular weight of 541.66 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2-[6-(2-cyclohexyl-2-oxoethyl)-1,3-benzoxazol-2-yl]ethyl]cyclobutyl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide is sourced from PubChem (CID 171524793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171524793 — identifiers, structure, computed properties (public domain)

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