2-[5-[4-(cyclopropyloxymethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4,6-dimethylpyrimidin-2-yl]-2-hydroxyacetamide

C35H37F4N7O4 — CID 178084353

IUPAC2-[5-[4-(cyclopropyloxymethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4,6-dimethylpyrimidin-2-yl]-2-hydroxyacetamide
SMILESCc1nc(C(O)C(N)=O)nc(C)c1-c1cc(F)c(COC2CC2)c(N2CC[C@]3(C[C@@H]2C)N=C(c2ccc(C(F)(F)F)nc2C2CC2)NC3=O)c1
InChIInChI=1S/C35H37F4N7O4/c1-16-14-34(33(49)44-31(45-34)22-8-9-26(35(37,38)39)43-28(22)19-4-5-19)10-11-46(16)25-13-20(12-24(36)23(25)15-50-21-6-7-21)27-17(2)41-32(42-18(27)3)29(47)30(40)48/h8-9,12-13,16,19,21,29,47H,4-7,10-11,14-15H2,1-3H3,(H2,40,48)(H,44,45,49)/t16-,29?,34+/m0/s1
InChIKeyZIAHJGIHKZYXRI-PEDYVQIJSA-N
MW695.72 g/mol
LogP4.69
Rot. Bonds9

About 2-[5-[4-(cyclopropyloxymethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4,6-dimethylpyrimidin-2-yl]-2-hydroxyacetamide

2-[5-[4-(cyclopropyloxymethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4,6-dimethylpyrimidin-2-yl]-2-hydroxyacetamide (PubChem CID 178084353) has the molecular formula C35H37F4N7O4 and a molecular weight of 695.72 g/mol. Its IUPAC name is 2-[5-[4-(cyclopropyloxymethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4,6-dimethylpyrimidin-2-yl]-2-hydroxyacetamide.

Molecular Properties

Compound Name2-[5-[4-(cyclopropyloxymethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4,6-dimethylpyrimidin-2-yl]-2-hydroxyacetamide
PubChem CID178084353
Molecular FormulaC35H37F4N7O4
Molecular Weight695.72 g/mol
Exact Mass695.28
IUPAC Name2-[5-[4-(cyclopropyloxymethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4,6-dimethylpyrimidin-2-yl]-2-hydroxyacetamide
SMILESCc1nc(C(O)C(N)=O)nc(C)c1-c1cc(F)c(COC2CC2)c(N2CC[C@]3(C[C@@H]2C)N=C(c2ccc(C(F)(F)F)nc2C2CC2)NC3=O)c1
InChIInChI=1S/C35H37F4N7O4/c1-16-14-34(33(49)44-31(45-34)22-8-9-26(35(37,38)39)43-28(22)19-4-5-19)10-11-46(16)25-13-20(12-24(36)23(25)15-50-21-6-7-21)27-17(2)41-32(42-18(27)3)29(47)30(40)48/h8-9,12-13,16,19,21,29,47H,4-7,10-11,14-15H2,1-3H3,(H2,40,48)(H,44,45,49)/t16-,29?,34+/m0/s1
InChIKeyZIAHJGIHKZYXRI-PEDYVQIJSA-N
XLogP4.69
TPSA155.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.72
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[5-[4-(cyclopropyloxymethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4,6-dimethylpyrimidin-2-yl]-2-hydroxyacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(cyclopropyloxymethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4,6-dimethylpyrimidin-2-yl]-2-hydroxyacetamide?
The IUPAC name of 2-[5-[4-(cyclopropyloxymethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4,6-dimethylpyrimidin-2-yl]-2-hydroxyacetamide (CID 178084353) is 2-[5-[4-(cyclopropyloxymethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4,6-dimethylpyrimidin-2-yl]-2-hydroxyacetamide.
What is the SMILES notation for 2-[5-[4-(cyclopropyloxymethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4,6-dimethylpyrimidin-2-yl]-2-hydroxyacetamide?
The canonical SMILES for 2-[5-[4-(cyclopropyloxymethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4,6-dimethylpyrimidin-2-yl]-2-hydroxyacetamide is Cc1nc(C(O)C(N)=O)nc(C)c1-c1cc(F)c(COC2CC2)c(N2CC[C@]3(C[C@@H]2C)N=C(c2ccc(C(F)(F)F)nc2C2CC2)NC3=O)c1.
What is the InChIKey of 2-[5-[4-(cyclopropyloxymethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4,6-dimethylpyrimidin-2-yl]-2-hydroxyacetamide?
The InChIKey is ZIAHJGIHKZYXRI-PEDYVQIJSA-N. The full InChI is InChI=1S/C35H37F4N7O4/c1-16-14-34(33(49)44-31(45-34)22-8-9-26(35(37,38)39)43-28(22)19-4-5-19)10-11-46(16)25-13-20(12-24(36)23(25)15-50-21-6-7-21)27-17(2)41-32(42-18(27)3)29(47)30(40)48/h8-9,12-13,16,19,21,29,47H,4-7,10-11,14-15H2,1-3H3,(H2,40,48)(H,44,45,49)/t16-,29?,34+/m0/s1.
What are the key properties of 2-[5-[4-(cyclopropyloxymethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4,6-dimethylpyrimidin-2-yl]-2-hydroxyacetamide?
2-[5-[4-(cyclopropyloxymethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4,6-dimethylpyrimidin-2-yl]-2-hydroxyacetamide has a molecular weight of 695.72 g/mol, XLogP of 4.69, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(cyclopropyloxymethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4,6-dimethylpyrimidin-2-yl]-2-hydroxyacetamide is sourced from PubChem (CID 178084353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).