2-[5-[4-(cyclopropyloxymethyl)-3-fluoro-5-[2-[2-(1-methylcyclobutyl)-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide

C36H39F4N7O4 — CID 178084345

IUPAC2-[5-[4-(cyclopropyloxymethyl)-3-fluoro-5-[2-[2-(1-methylcyclobutyl)-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide
SMILESCOc1nc(CC(N)=O)nc(C)c1-c1cc(F)c(COC2CC2)c(N2CCC3(CC2)N=C(c2ccc(C(F)(F)F)nc2C2(C)CCC2)NC3=O)c1
InChIInChI=1S/C36H39F4N7O4/c1-19-29(32(50-3)44-28(42-19)17-27(41)48)20-15-24(37)23(18-51-21-5-6-21)25(16-20)47-13-11-35(12-14-47)33(49)45-31(46-35)22-7-8-26(36(38,39)40)43-30(22)34(2)9-4-10-34/h7-8,15-16,21H,4-6,9-14,17-18H2,1-3H3,(H2,41,48)(H,45,46,49)
InChIKeyOSHFRDIZQZHLRP-UHFFFAOYSA-N
MW709.75 g/mol
LogP5.08
Rot. Bonds10

About 2-[5-[4-(cyclopropyloxymethyl)-3-fluoro-5-[2-[2-(1-methylcyclobutyl)-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide

2-[5-[4-(cyclopropyloxymethyl)-3-fluoro-5-[2-[2-(1-methylcyclobutyl)-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide (PubChem CID 178084345) has the molecular formula C36H39F4N7O4 and a molecular weight of 709.75 g/mol. Its IUPAC name is 2-[5-[4-(cyclopropyloxymethyl)-3-fluoro-5-[2-[2-(1-methylcyclobutyl)-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide.

Molecular Properties

Compound Name2-[5-[4-(cyclopropyloxymethyl)-3-fluoro-5-[2-[2-(1-methylcyclobutyl)-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide
PubChem CID178084345
Molecular FormulaC36H39F4N7O4
Molecular Weight709.75 g/mol
Exact Mass709.30
IUPAC Name2-[5-[4-(cyclopropyloxymethyl)-3-fluoro-5-[2-[2-(1-methylcyclobutyl)-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide
SMILESCOc1nc(CC(N)=O)nc(C)c1-c1cc(F)c(COC2CC2)c(N2CCC3(CC2)N=C(c2ccc(C(F)(F)F)nc2C2(C)CCC2)NC3=O)c1
InChIInChI=1S/C36H39F4N7O4/c1-19-29(32(50-3)44-28(42-19)17-27(41)48)20-15-24(37)23(18-51-21-5-6-21)25(16-20)47-13-11-35(12-14-47)33(49)45-31(46-35)22-7-8-26(36(38,39)40)43-30(22)34(2)9-4-10-34/h7-8,15-16,21H,4-6,9-14,17-18H2,1-3H3,(H2,41,48)(H,45,46,49)
InChIKeyOSHFRDIZQZHLRP-UHFFFAOYSA-N
XLogP5.08
TPSA144.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.75
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[5-[4-(cyclopropyloxymethyl)-3-fluoro-5-[2-[2-(1-methylcyclobutyl)-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(cyclopropyloxymethyl)-3-fluoro-5-[2-[2-(1-methylcyclobutyl)-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide?
The IUPAC name of 2-[5-[4-(cyclopropyloxymethyl)-3-fluoro-5-[2-[2-(1-methylcyclobutyl)-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide (CID 178084345) is 2-[5-[4-(cyclopropyloxymethyl)-3-fluoro-5-[2-[2-(1-methylcyclobutyl)-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide.
What is the SMILES notation for 2-[5-[4-(cyclopropyloxymethyl)-3-fluoro-5-[2-[2-(1-methylcyclobutyl)-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide?
The canonical SMILES for 2-[5-[4-(cyclopropyloxymethyl)-3-fluoro-5-[2-[2-(1-methylcyclobutyl)-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide is COc1nc(CC(N)=O)nc(C)c1-c1cc(F)c(COC2CC2)c(N2CCC3(CC2)N=C(c2ccc(C(F)(F)F)nc2C2(C)CCC2)NC3=O)c1.
What is the InChIKey of 2-[5-[4-(cyclopropyloxymethyl)-3-fluoro-5-[2-[2-(1-methylcyclobutyl)-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide?
The InChIKey is OSHFRDIZQZHLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F4N7O4/c1-19-29(32(50-3)44-28(42-19)17-27(41)48)20-15-24(37)23(18-51-21-5-6-21)25(16-20)47-13-11-35(12-14-47)33(49)45-31(46-35)22-7-8-26(36(38,39)40)43-30(22)34(2)9-4-10-34/h7-8,15-16,21H,4-6,9-14,17-18H2,1-3H3,(H2,41,48)(H,45,46,49).
What are the key properties of 2-[5-[4-(cyclopropyloxymethyl)-3-fluoro-5-[2-[2-(1-methylcyclobutyl)-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide?
2-[5-[4-(cyclopropyloxymethyl)-3-fluoro-5-[2-[2-(1-methylcyclobutyl)-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide has a molecular weight of 709.75 g/mol, XLogP of 5.08, 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-fluoro-5-[2-[2-(1-methylcyclobutyl)-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide is sourced from PubChem (CID 178084345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).