2-[5-[4-(cyclopropyloxymethyl)-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]-N-(oxan-4-yl)acetamide

C39H43F4N7O4 — CID 178084879

IUPAC2-[5-[4-(cyclopropyloxymethyl)-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]-N-(oxan-4-yl)acetamide
SMILESCc1nc(CC(=O)NC2CCOCC2)nc(C)c1-c1cc(F)c(COC2CC2)c(N2CCC3(CC2)N=C(c2ccc(C(F)(F)F)nc2C2CC2)NC3=O)c1
InChIInChI=1S/C39H43F4N7O4/c1-21-34(22(2)45-32(44-21)19-33(51)46-25-9-15-53-16-10-25)24-17-29(40)28(20-54-26-5-6-26)30(18-24)50-13-11-38(12-14-50)37(52)48-36(49-38)27-7-8-31(39(41,42)43)47-35(27)23-3-4-23/h7-8,17-18,23,25-26H,3-6,9-16,19-20H2,1-2H3,(H,46,51)(H,48,49,52)
InChIKeyAIGUAJJZXPGWNG-UHFFFAOYSA-N
MW749.81 g/mol
LogP5.62
Rot. Bonds10

About 2-[5-[4-(cyclopropyloxymethyl)-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]-N-(oxan-4-yl)acetamide

2-[5-[4-(cyclopropyloxymethyl)-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]-N-(oxan-4-yl)acetamide (PubChem CID 178084879) has the molecular formula C39H43F4N7O4 and a molecular weight of 749.81 g/mol. Its IUPAC name is 2-[5-[4-(cyclopropyloxymethyl)-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]-N-(oxan-4-yl)acetamide.

Molecular Properties

Compound Name2-[5-[4-(cyclopropyloxymethyl)-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]-N-(oxan-4-yl)acetamide
PubChem CID178084879
Molecular FormulaC39H43F4N7O4
Molecular Weight749.81 g/mol
Exact Mass749.33
IUPAC Name2-[5-[4-(cyclopropyloxymethyl)-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]-N-(oxan-4-yl)acetamide
SMILESCc1nc(CC(=O)NC2CCOCC2)nc(C)c1-c1cc(F)c(COC2CC2)c(N2CCC3(CC2)N=C(c2ccc(C(F)(F)F)nc2C2CC2)NC3=O)c1
InChIInChI=1S/C39H43F4N7O4/c1-21-34(22(2)45-32(44-21)19-33(51)46-25-9-15-53-16-10-25)24-17-29(40)28(20-54-26-5-6-26)30(18-24)50-13-11-38(12-14-50)37(52)48-36(49-38)27-7-8-31(39(41,42)43)47-35(27)23-3-4-23/h7-8,17-18,23,25-26H,3-6,9-16,19-20H2,1-2H3,(H,46,51)(H,48,49,52)
InChIKeyAIGUAJJZXPGWNG-UHFFFAOYSA-N
XLogP5.62
TPSA130.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.81
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[5-[4-(cyclopropyloxymethyl)-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]-N-(oxan-4-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(cyclopropyloxymethyl)-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]-N-(oxan-4-yl)acetamide?
The IUPAC name of 2-[5-[4-(cyclopropyloxymethyl)-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]-N-(oxan-4-yl)acetamide (CID 178084879) is 2-[5-[4-(cyclopropyloxymethyl)-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]-N-(oxan-4-yl)acetamide.
What is the SMILES notation for 2-[5-[4-(cyclopropyloxymethyl)-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]-N-(oxan-4-yl)acetamide?
The canonical SMILES for 2-[5-[4-(cyclopropyloxymethyl)-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]-N-(oxan-4-yl)acetamide is Cc1nc(CC(=O)NC2CCOCC2)nc(C)c1-c1cc(F)c(COC2CC2)c(N2CCC3(CC2)N=C(c2ccc(C(F)(F)F)nc2C2CC2)NC3=O)c1.
What is the InChIKey of 2-[5-[4-(cyclopropyloxymethyl)-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]-N-(oxan-4-yl)acetamide?
The InChIKey is AIGUAJJZXPGWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43F4N7O4/c1-21-34(22(2)45-32(44-21)19-33(51)46-25-9-15-53-16-10-25)24-17-29(40)28(20-54-26-5-6-26)30(18-24)50-13-11-38(12-14-50)37(52)48-36(49-38)27-7-8-31(39(41,42)43)47-35(27)23-3-4-23/h7-8,17-18,23,25-26H,3-6,9-16,19-20H2,1-2H3,(H,46,51)(H,48,49,52).
What are the key properties of 2-[5-[4-(cyclopropyloxymethyl)-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]-N-(oxan-4-yl)acetamide?
2-[5-[4-(cyclopropyloxymethyl)-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]-N-(oxan-4-yl)acetamide has a molecular weight of 749.81 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(cyclopropyloxymethyl)-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]-N-(oxan-4-yl)acetamide is sourced from PubChem (CID 178084879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).