2-[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-(2-methoxyethoxymethyl)phenyl]-4,6-dimethylpyrimidin-2-yl]acetamide

C34H37F4N7O4 — CID 178084379

IUPAC2-[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-(2-methoxyethoxymethyl)phenyl]-4,6-dimethylpyrimidin-2-yl]acetamide
SMILESCOCCOCc1c(F)cc(-c2c(C)nc(CC(N)=O)nc2C)cc1N1CCC2(CC1)N=C(c1ccc(C(F)(F)F)nc1C1CC1)NC2=O
InChIInChI=1S/C34H37F4N7O4/c1-18-29(19(2)41-28(40-18)16-27(39)46)21-14-24(35)23(17-49-13-12-48-3)25(15-21)45-10-8-33(9-11-45)32(47)43-31(44-33)22-6-7-26(34(36,37)38)42-30(22)20-4-5-20/h6-7,14-15,20H,4-5,8-13,16-17H2,1-3H3,(H2,39,46)(H,43,44,47)
InChIKeyQQZNHGOTQIKKFD-UHFFFAOYSA-N
MW683.71 g/mol
LogP4.30
Rot. Bonds11

About 2-[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-(2-methoxyethoxymethyl)phenyl]-4,6-dimethylpyrimidin-2-yl]acetamide

2-[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-(2-methoxyethoxymethyl)phenyl]-4,6-dimethylpyrimidin-2-yl]acetamide (PubChem CID 178084379) has the molecular formula C34H37F4N7O4 and a molecular weight of 683.71 g/mol. Its IUPAC name is 2-[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-(2-methoxyethoxymethyl)phenyl]-4,6-dimethylpyrimidin-2-yl]acetamide.

Molecular Properties

Compound Name2-[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-(2-methoxyethoxymethyl)phenyl]-4,6-dimethylpyrimidin-2-yl]acetamide
PubChem CID178084379
Molecular FormulaC34H37F4N7O4
Molecular Weight683.71 g/mol
Exact Mass683.28
IUPAC Name2-[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-(2-methoxyethoxymethyl)phenyl]-4,6-dimethylpyrimidin-2-yl]acetamide
SMILESCOCCOCc1c(F)cc(-c2c(C)nc(CC(N)=O)nc2C)cc1N1CCC2(CC1)N=C(c1ccc(C(F)(F)F)nc1C1CC1)NC2=O
InChIInChI=1S/C34H37F4N7O4/c1-18-29(19(2)41-28(40-18)16-27(39)46)21-14-24(35)23(17-49-13-12-48-3)25(15-21)45-10-8-33(9-11-45)32(47)43-31(44-33)22-6-7-26(34(36,37)38)42-30(22)20-4-5-20/h6-7,14-15,20H,4-5,8-13,16-17H2,1-3H3,(H2,39,46)(H,43,44,47)
InChIKeyQQZNHGOTQIKKFD-UHFFFAOYSA-N
XLogP4.30
TPSA144.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.71
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[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-(2-methoxyethoxymethyl)phenyl]-4,6-dimethylpyrimidin-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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-(2-methoxyethoxymethyl)phenyl]-4,6-dimethylpyrimidin-2-yl]acetamide?
The IUPAC name of 2-[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-(2-methoxyethoxymethyl)phenyl]-4,6-dimethylpyrimidin-2-yl]acetamide (CID 178084379) is 2-[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-(2-methoxyethoxymethyl)phenyl]-4,6-dimethylpyrimidin-2-yl]acetamide.
What is the SMILES notation for 2-[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-(2-methoxyethoxymethyl)phenyl]-4,6-dimethylpyrimidin-2-yl]acetamide?
The canonical SMILES for 2-[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-(2-methoxyethoxymethyl)phenyl]-4,6-dimethylpyrimidin-2-yl]acetamide is COCCOCc1c(F)cc(-c2c(C)nc(CC(N)=O)nc2C)cc1N1CCC2(CC1)N=C(c1ccc(C(F)(F)F)nc1C1CC1)NC2=O.
What is the InChIKey of 2-[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-(2-methoxyethoxymethyl)phenyl]-4,6-dimethylpyrimidin-2-yl]acetamide?
The InChIKey is QQZNHGOTQIKKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F4N7O4/c1-18-29(19(2)41-28(40-18)16-27(39)46)21-14-24(35)23(17-49-13-12-48-3)25(15-21)45-10-8-33(9-11-45)32(47)43-31(44-33)22-6-7-26(34(36,37)38)42-30(22)20-4-5-20/h6-7,14-15,20H,4-5,8-13,16-17H2,1-3H3,(H2,39,46)(H,43,44,47).
What are the key properties of 2-[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-(2-methoxyethoxymethyl)phenyl]-4,6-dimethylpyrimidin-2-yl]acetamide?
2-[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-(2-methoxyethoxymethyl)phenyl]-4,6-dimethylpyrimidin-2-yl]acetamide has a molecular weight of 683.71 g/mol, XLogP of 4.30, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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-(2-methoxyethoxymethyl)phenyl]-4,6-dimethylpyrimidin-2-yl]acetamide is sourced from PubChem (CID 178084379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).