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-methoxy-6-methylpyrimidin-2-yl]acetamide

C34H35F4N7O4 — CID 178084342

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-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)nc2C2CC2)NC3=O)c1
InChIInChI=1S/C34H35F4N7O4/c1-17-28(31(48-2)42-27(40-17)15-26(39)46)19-13-23(35)22(16-49-20-5-6-20)24(14-19)45-11-9-33(10-12-45)32(47)43-30(44-33)21-7-8-25(34(36,37)38)41-29(21)18-3-4-18/h7-8,13-14,18,20H,3-6,9-12,15-16H2,1-2H3,(H2,39,46)(H,43,44,47)
InChIKeyJGBIUJDVCIJWIA-UHFFFAOYSA-N
MW681.69 g/mol
LogP4.51
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-methoxy-6-methylpyrimidin-2-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-methoxy-6-methylpyrimidin-2-yl]acetamide (PubChem CID 178084342) has the molecular formula C34H35F4N7O4 and a molecular weight of 681.69 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-methoxy-6-methylpyrimidin-2-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-methoxy-6-methylpyrimidin-2-yl]acetamide
PubChem CID178084342
Molecular FormulaC34H35F4N7O4
Molecular Weight681.69 g/mol
Exact Mass681.27
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-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)nc2C2CC2)NC3=O)c1
InChIInChI=1S/C34H35F4N7O4/c1-17-28(31(48-2)42-27(40-17)15-26(39)46)19-13-23(35)22(16-49-20-5-6-20)24(14-19)45-11-9-33(10-12-45)32(47)43-30(44-33)21-7-8-25(34(36,37)38)41-29(21)18-3-4-18/h7-8,13-14,18,20H,3-6,9-12,15-16H2,1-2H3,(H2,39,46)(H,43,44,47)
InChIKeyJGBIUJDVCIJWIA-UHFFFAOYSA-N
XLogP4.51
TPSA144.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.69
LogP ≤ 54.51
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-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-[2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4-methoxy-6-methylpyrimidin-2-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-methoxy-6-methylpyrimidin-2-yl]acetamide (CID 178084342) 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-methoxy-6-methylpyrimidin-2-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-methoxy-6-methylpyrimidin-2-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-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)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-methoxy-6-methylpyrimidin-2-yl]acetamide?
The InChIKey is JGBIUJDVCIJWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F4N7O4/c1-17-28(31(48-2)42-27(40-17)15-26(39)46)19-13-23(35)22(16-49-20-5-6-20)24(14-19)45-11-9-33(10-12-45)32(47)43-30(44-33)21-7-8-25(34(36,37)38)41-29(21)18-3-4-18/h7-8,13-14,18,20H,3-6,9-12,15-16H2,1-2H3,(H2,39,46)(H,43,44,47).
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-methoxy-6-methylpyrimidin-2-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-methoxy-6-methylpyrimidin-2-yl]acetamide has a molecular weight of 681.69 g/mol, XLogP of 4.51, 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-methoxy-6-methylpyrimidin-2-yl]acetamide is sourced from PubChem (CID 178084342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).