N-[[5-[3-[2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluoro-4-(propan-2-yloxymethyl)phenyl]-4,6-dimethylpyrimidin-2-yl]methyl]acetamide

C35H39F4N7O3 — CID 178084733

About N-[[5-[3-[2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluoro-4-(propan-2-yloxymethyl)phenyl]-4,6-dimethylpyrimidin-2-yl]methyl]acetamide

N-[[5-[3-[2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluoro-4-(propan-2-yloxymethyl)phenyl]-4,6-dimethylpyrimidin-2-yl]methyl]acetamide (PubChem CID 178084733) has the molecular formula C35H39F4N7O3 and a molecular weight of 681.74 g/mol. Its IUPAC name is N-[[5-[3-[2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluoro-4-(propan-2-yloxymethyl)phenyl]-4,6-dimethylpyrimidin-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[5-[3-[2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluoro-4-(propan-2-yloxymethyl)phenyl]-4,6-dimethylpyrimidin-2-yl]methyl]acetamide
• PubChem CID: 178084733
• Molecular Formula: C35H39F4N7O3
• Molecular Weight: 681.74 g/mol
• Exact Mass: 681.31
• IUPAC Name: N-[[5-[3-[2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluoro-4-(propan-2-yloxymethyl)phenyl]-4,6-dimethylpyrimidin-2-yl]methyl]acetamide
• SMILES: CC(=O)NCc1nc(C)c(-c2cc(F)c(COC(C)C)c(N3CCC4(CC3)N=C(c3ccc(C(F)(F)F)nc3C3CC3)NC4=O)c2)c(C)n1
• InChI: InChI=1S/C35H39F4N7O3/c1-18(2)49-17-25-26(36)14-23(30-19(3)41-29(42-20(30)4)16-40-21(5)47)15-27(25)46-12-10-34(11-13-46)33(48)44-32(45-34)24-8-9-28(35(37,38)39)43-31(24)22-6-7-22/h8-9,14-15,18,22H,6-7,10-13,16-17H2,1-5H3,(H,40,47)(H,44,45,48)
• InChIKey: YTTYZASUPSRYGS-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 121.70 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	681.74
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-[2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluoro-4-(propan-2-yloxymethyl)phenyl]-4,6-dimethylpyrimidin-2-yl]methyl]acetamide?

The IUPAC name of N-[[5-[3-[2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluoro-4-(propan-2-yloxymethyl)phenyl]-4,6-dimethylpyrimidin-2-yl]methyl]acetamide (CID 178084733) is N-[[5-[3-[2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluoro-4-(propan-2-yloxymethyl)phenyl]-4,6-dimethylpyrimidin-2-yl]methyl]acetamide.

What is the SMILES notation for N-[[5-[3-[2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluoro-4-(propan-2-yloxymethyl)phenyl]-4,6-dimethylpyrimidin-2-yl]methyl]acetamide?

The canonical SMILES for N-[[5-[3-[2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluoro-4-(propan-2-yloxymethyl)phenyl]-4,6-dimethylpyrimidin-2-yl]methyl]acetamide is CC(=O)NCc1nc(C)c(-c2cc(F)c(COC(C)C)c(N3CCC4(CC3)N=C(c3ccc(C(F)(F)F)nc3C3CC3)NC4=O)c2)c(C)n1.

What is the InChIKey of N-[[5-[3-[2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluoro-4-(propan-2-yloxymethyl)phenyl]-4,6-dimethylpyrimidin-2-yl]methyl]acetamide?

The InChIKey is YTTYZASUPSRYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F4N7O3/c1-18(2)49-17-25-26(36)14-23(30-19(3)41-29(42-20(30)4)16-40-21(5)47)15-27(25)46-12-10-34(11-13-46)33(48)44-32(45-34)24-8-9-28(35(37,38)39)43-31(24)22-6-7-22/h8-9,14-15,18,22H,6-7,10-13,16-17H2,1-5H3,(H,40,47)(H,44,45,48).

What are the key properties of N-[[5-[3-[2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluoro-4-(propan-2-yloxymethyl)phenyl]-4,6-dimethylpyrimidin-2-yl]methyl]acetamide?

N-[[5-[3-[2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluoro-4-(propan-2-yloxymethyl)phenyl]-4,6-dimethylpyrimidin-2-yl]methyl]acetamide has a molecular weight of 681.74 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[3-[2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluoro-4-(propan-2-yloxymethyl)phenyl]-4,6-dimethylpyrimidin-2-yl]methyl]acetamide is sourced from PubChem (CID 178084733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).