2-[5-[4-(cyclobutyloxymethyl)-3-[2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4,6-dimethylpyrimidin-2-yl]acetamide

C35H37F4N7O3 — CID 178084374

About 2-[5-[4-(cyclobutyloxymethyl)-3-[2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4,6-dimethylpyrimidin-2-yl]acetamide

2-[5-[4-(cyclobutyloxymethyl)-3-[2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4,6-dimethylpyrimidin-2-yl]acetamide (PubChem CID 178084374) has the molecular formula C35H37F4N7O3 and a molecular weight of 679.72 g/mol. Its IUPAC name is 2-[5-[4-(cyclobutyloxymethyl)-3-[2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4,6-dimethylpyrimidin-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[4-(cyclobutyloxymethyl)-3-[2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4,6-dimethylpyrimidin-2-yl]acetamide
• PubChem CID: 178084374
• Molecular Formula: C35H37F4N7O3
• Molecular Weight: 679.72 g/mol
• Exact Mass: 679.29
• IUPAC Name: 2-[5-[4-(cyclobutyloxymethyl)-3-[2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4,6-dimethylpyrimidin-2-yl]acetamide
• SMILES: Cc1nc(CC(N)=O)nc(C)c1-c1cc(F)c(COC2CCC2)c(N2CCC3(CC2)N=C(c2ccc(C(F)(F)F)nc2C2CC2)NC3=O)c1
• InChI: InChI=1S/C35H37F4N7O3/c1-18-30(19(2)42-29(41-18)16-28(40)47)21-14-25(36)24(17-49-22-4-3-5-22)26(15-21)46-12-10-34(11-13-46)33(48)44-32(45-34)23-8-9-27(35(37,38)39)43-31(23)20-6-7-20/h8-9,14-15,20,22H,3-7,10-13,16-17H2,1-2H3,(H2,40,47)(H,44,45,48)
• InChIKey: DASQRIORFTULIL-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 135.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.72
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(cyclobutyloxymethyl)-3-[2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4,6-dimethylpyrimidin-2-yl]acetamide?

The IUPAC name of 2-[5-[4-(cyclobutyloxymethyl)-3-[2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4,6-dimethylpyrimidin-2-yl]acetamide (CID 178084374) is 2-[5-[4-(cyclobutyloxymethyl)-3-[2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4,6-dimethylpyrimidin-2-yl]acetamide.

What is the SMILES notation for 2-[5-[4-(cyclobutyloxymethyl)-3-[2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4,6-dimethylpyrimidin-2-yl]acetamide?

The canonical SMILES for 2-[5-[4-(cyclobutyloxymethyl)-3-[2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4,6-dimethylpyrimidin-2-yl]acetamide is Cc1nc(CC(N)=O)nc(C)c1-c1cc(F)c(COC2CCC2)c(N2CCC3(CC2)N=C(c2ccc(C(F)(F)F)nc2C2CC2)NC3=O)c1.

What is the InChIKey of 2-[5-[4-(cyclobutyloxymethyl)-3-[2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4,6-dimethylpyrimidin-2-yl]acetamide?

The InChIKey is DASQRIORFTULIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F4N7O3/c1-18-30(19(2)42-29(41-18)16-28(40)47)21-14-25(36)24(17-49-22-4-3-5-22)26(15-21)46-12-10-34(11-13-46)33(48)44-32(45-34)23-8-9-27(35(37,38)39)43-31(23)20-6-7-20/h8-9,14-15,20,22H,3-7,10-13,16-17H2,1-2H3,(H2,40,47)(H,44,45,48).

What are the key properties of 2-[5-[4-(cyclobutyloxymethyl)-3-[2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4,6-dimethylpyrimidin-2-yl]acetamide?

2-[5-[4-(cyclobutyloxymethyl)-3-[2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4,6-dimethylpyrimidin-2-yl]acetamide has a molecular weight of 679.72 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-(cyclobutyloxymethyl)-3-[2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4,6-dimethylpyrimidin-2-yl]acetamide is sourced from PubChem (CID 178084374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).