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-methoxyethylamino)methyl]phenyl]-4,6-dimethylpyrimidin-2-yl]-2-hydroxyacetamide

C34H38F4N8O4 — CID 178084371

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-methoxyethylamino)methyl]phenyl]-4,6-dimethylpyrimidin-2-yl]-2-hydroxyacetamide
SMILESCOCCNCc1c(F)cc(-c2c(C)nc(C(O)C(N)=O)nc2C)cc1N1CCC2(CC1)N=C(c1ccc(C(F)(F)F)nc1C1CC1)NC2=O
InChIInChI=1S/C34H38F4N8O4/c1-17-26(18(2)42-31(41-17)28(47)29(39)48)20-14-23(35)22(16-40-10-13-50-3)24(15-20)46-11-8-33(9-12-46)32(49)44-30(45-33)21-6-7-25(34(36,37)38)43-27(21)19-4-5-19/h6-7,14-15,19,28,40,47H,4-5,8-13,16H2,1-3H3,(H2,39,48)(H,44,45,49)
InChIKeyAQKBKNDUQSVPHJ-UHFFFAOYSA-N
MW698.72 g/mol
LogP3.36
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-methoxyethylamino)methyl]phenyl]-4,6-dimethylpyrimidin-2-yl]-2-hydroxyacetamide

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-methoxyethylamino)methyl]phenyl]-4,6-dimethylpyrimidin-2-yl]-2-hydroxyacetamide (PubChem CID 178084371) has the molecular formula C34H38F4N8O4 and a molecular weight of 698.72 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-methoxyethylamino)methyl]phenyl]-4,6-dimethylpyrimidin-2-yl]-2-hydroxyacetamide.

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-methoxyethylamino)methyl]phenyl]-4,6-dimethylpyrimidin-2-yl]-2-hydroxyacetamide
PubChem CID178084371
Molecular FormulaC34H38F4N8O4
Molecular Weight698.72 g/mol
Exact Mass698.30
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-methoxyethylamino)methyl]phenyl]-4,6-dimethylpyrimidin-2-yl]-2-hydroxyacetamide
SMILESCOCCNCc1c(F)cc(-c2c(C)nc(C(O)C(N)=O)nc2C)cc1N1CCC2(CC1)N=C(c1ccc(C(F)(F)F)nc1C1CC1)NC2=O
InChIInChI=1S/C34H38F4N8O4/c1-17-26(18(2)42-31(41-17)28(47)29(39)48)20-14-23(35)22(16-40-10-13-50-3)24(15-20)46-11-8-33(9-12-46)32(49)44-30(45-33)21-6-7-25(34(36,37)38)43-27(21)19-4-5-19/h6-7,14-15,19,28,40,47H,4-5,8-13,16H2,1-3H3,(H2,39,48)(H,44,45,49)
InChIKeyAQKBKNDUQSVPHJ-UHFFFAOYSA-N
XLogP3.36
TPSA167.95 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.72
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-methoxyethylamino)methyl]phenyl]-4,6-dimethylpyrimidin-2-yl]-2-hydroxyacetamide 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-methoxyethylamino)methyl]phenyl]-4,6-dimethylpyrimidin-2-yl]-2-hydroxyacetamide?
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-methoxyethylamino)methyl]phenyl]-4,6-dimethylpyrimidin-2-yl]-2-hydroxyacetamide (CID 178084371) 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-methoxyethylamino)methyl]phenyl]-4,6-dimethylpyrimidin-2-yl]-2-hydroxyacetamide.
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-methoxyethylamino)methyl]phenyl]-4,6-dimethylpyrimidin-2-yl]-2-hydroxyacetamide?
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-methoxyethylamino)methyl]phenyl]-4,6-dimethylpyrimidin-2-yl]-2-hydroxyacetamide is COCCNCc1c(F)cc(-c2c(C)nc(C(O)C(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-methoxyethylamino)methyl]phenyl]-4,6-dimethylpyrimidin-2-yl]-2-hydroxyacetamide?
The InChIKey is AQKBKNDUQSVPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F4N8O4/c1-17-26(18(2)42-31(41-17)28(47)29(39)48)20-14-23(35)22(16-40-10-13-50-3)24(15-20)46-11-8-33(9-12-46)32(49)44-30(45-33)21-6-7-25(34(36,37)38)43-27(21)19-4-5-19/h6-7,14-15,19,28,40,47H,4-5,8-13,16H2,1-3H3,(H2,39,48)(H,44,45,49).
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-methoxyethylamino)methyl]phenyl]-4,6-dimethylpyrimidin-2-yl]-2-hydroxyacetamide?
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-methoxyethylamino)methyl]phenyl]-4,6-dimethylpyrimidin-2-yl]-2-hydroxyacetamide has a molecular weight of 698.72 g/mol, XLogP of 3.36, 11 rotatable bonds, 4 hydrogen bond donors, and 10 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-methoxyethylamino)methyl]phenyl]-4,6-dimethylpyrimidin-2-yl]-2-hydroxyacetamide is sourced from PubChem (CID 178084371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).