2-[5-[4-cyano-3-[(5R,7S)-2-(4-cyclopropyl-2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide

C33H30F3N7O5 — CID 178084761

About 2-[5-[4-cyano-3-[(5R,7S)-2-(4-cyclopropyl-2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide

2-[5-[4-cyano-3-[(5R,7S)-2-(4-cyclopropyl-2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide (PubChem CID 178084761) has the molecular formula C33H30F3N7O5 and a molecular weight of 661.64 g/mol. Its IUPAC name is 2-[5-[4-cyano-3-[(5R,7S)-2-(4-cyclopropyl-2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[4-cyano-3-[(5R,7S)-2-(4-cyclopropyl-2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide
• PubChem CID: 178084761
• Molecular Formula: C33H30F3N7O5
• Molecular Weight: 661.64 g/mol
• Exact Mass: 661.23
• IUPAC Name: 2-[5-[4-cyano-3-[(5R,7S)-2-(4-cyclopropyl-2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide
• SMILES: COc1nc(CC(N)=O)nc(C)c1-c1cc(F)c(C#N)c(N2CC[C@]3(C[C@@H]2C)N=C(c2ccc4c(c2C2CC2)OC(F)(F)O4)NC3=O)c1
• InChI: InChI=1S/C33H30F3N7O5/c1-15-13-32(31(45)41-29(42-32)19-6-7-23-28(27(19)17-4-5-17)48-33(35,36)47-23)8-9-43(15)22-11-18(10-21(34)20(22)14-37)26-16(2)39-25(12-24(38)44)40-30(26)46-3/h6-7,10-11,15,17H,4-5,8-9,12-13H2,1-3H3,(H2,38,44)(H,41,42,45)/t15-,32+/m0/s1
• InChIKey: DQCLTRREHKAEBV-BBFFTDKLSA-N
• XLogP: 4.00
• TPSA: 165.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.64
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-cyano-3-[(5R,7S)-2-(4-cyclopropyl-2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide?

The IUPAC name of 2-[5-[4-cyano-3-[(5R,7S)-2-(4-cyclopropyl-2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide (CID 178084761) is 2-[5-[4-cyano-3-[(5R,7S)-2-(4-cyclopropyl-2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide.

What is the SMILES notation for 2-[5-[4-cyano-3-[(5R,7S)-2-(4-cyclopropyl-2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide?

The canonical SMILES for 2-[5-[4-cyano-3-[(5R,7S)-2-(4-cyclopropyl-2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide is COc1nc(CC(N)=O)nc(C)c1-c1cc(F)c(C#N)c(N2CC[C@]3(C[C@@H]2C)N=C(c2ccc4c(c2C2CC2)OC(F)(F)O4)NC3=O)c1.

What is the InChIKey of 2-[5-[4-cyano-3-[(5R,7S)-2-(4-cyclopropyl-2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide?

The InChIKey is DQCLTRREHKAEBV-BBFFTDKLSA-N. The full InChI is InChI=1S/C33H30F3N7O5/c1-15-13-32(31(45)41-29(42-32)19-6-7-23-28(27(19)17-4-5-17)48-33(35,36)47-23)8-9-43(15)22-11-18(10-21(34)20(22)14-37)26-16(2)39-25(12-24(38)44)40-30(26)46-3/h6-7,10-11,15,17H,4-5,8-9,12-13H2,1-3H3,(H2,38,44)(H,41,42,45)/t15-,32+/m0/s1.

What are the key properties of 2-[5-[4-cyano-3-[(5R,7S)-2-(4-cyclopropyl-2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide?

2-[5-[4-cyano-3-[(5R,7S)-2-(4-cyclopropyl-2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide has a molecular weight of 661.64 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-cyano-3-[(5R,7S)-2-(4-cyclopropyl-2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide is sourced from PubChem (CID 178084761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).