2-[5-[3-[2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-4-[(1-methylcyclopropyl)oxymethyl]phenyl]-4,6-dimethylpyrimidin-2-yl]acetamide

C35H38F3N7O3 — CID 178084397

IUPAC2-[5-[3-[2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-4-[(1-methylcyclopropyl)oxymethyl]phenyl]-4,6-dimethylpyrimidin-2-yl]acetamide
SMILESCc1nc(CC(N)=O)nc(C)c1-c1ccc(COC2(C)CC2)c(N2CCC3(CC2)N=C(c2ccc(C(F)(F)F)nc2C2CC2)NC3=O)c1
InChIInChI=1S/C35H38F3N7O3/c1-19-29(20(2)41-28(40-19)17-27(39)46)22-6-7-23(18-48-33(3)10-11-33)25(16-22)45-14-12-34(13-15-45)32(47)43-31(44-34)24-8-9-26(35(36,37)38)42-30(24)21-4-5-21/h6-9,16,21H,4-5,10-15,17-18H2,1-3H3,(H2,39,46)(H,43,44,47)
InChIKeyTYVBOFJKLOOCFB-UHFFFAOYSA-N
MW661.73 g/mol
LogP5.06
Rot. Bonds9

About 2-[5-[3-[2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-4-[(1-methylcyclopropyl)oxymethyl]phenyl]-4,6-dimethylpyrimidin-2-yl]acetamide

2-[5-[3-[2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-4-[(1-methylcyclopropyl)oxymethyl]phenyl]-4,6-dimethylpyrimidin-2-yl]acetamide (PubChem CID 178084397) has the molecular formula C35H38F3N7O3 and a molecular weight of 661.73 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]-4-[(1-methylcyclopropyl)oxymethyl]phenyl]-4,6-dimethylpyrimidin-2-yl]acetamide.

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]-4-[(1-methylcyclopropyl)oxymethyl]phenyl]-4,6-dimethylpyrimidin-2-yl]acetamide
PubChem CID178084397
Molecular FormulaC35H38F3N7O3
Molecular Weight661.73 g/mol
Exact Mass661.30
IUPAC Name2-[5-[3-[2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-4-[(1-methylcyclopropyl)oxymethyl]phenyl]-4,6-dimethylpyrimidin-2-yl]acetamide
SMILESCc1nc(CC(N)=O)nc(C)c1-c1ccc(COC2(C)CC2)c(N2CCC3(CC2)N=C(c2ccc(C(F)(F)F)nc2C2CC2)NC3=O)c1
InChIInChI=1S/C35H38F3N7O3/c1-19-29(20(2)41-28(40-19)17-27(39)46)22-6-7-23(18-48-33(3)10-11-33)25(16-22)45-14-12-34(13-15-45)32(47)43-31(44-34)24-8-9-26(35(36,37)38)42-30(24)21-4-5-21/h6-9,16,21H,4-5,10-15,17-18H2,1-3H3,(H2,39,46)(H,43,44,47)
InChIKeyTYVBOFJKLOOCFB-UHFFFAOYSA-N
XLogP5.06
TPSA135.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.73
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-[3-[2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-4-[(1-methylcyclopropyl)oxymethyl]phenyl]-4,6-dimethylpyrimidin-2-yl]acetamide 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]-4-[(1-methylcyclopropyl)oxymethyl]phenyl]-4,6-dimethylpyrimidin-2-yl]acetamide?
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]-4-[(1-methylcyclopropyl)oxymethyl]phenyl]-4,6-dimethylpyrimidin-2-yl]acetamide (CID 178084397) is 2-[5-[3-[2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-4-[(1-methylcyclopropyl)oxymethyl]phenyl]-4,6-dimethylpyrimidin-2-yl]acetamide.
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]-4-[(1-methylcyclopropyl)oxymethyl]phenyl]-4,6-dimethylpyrimidin-2-yl]acetamide?
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]-4-[(1-methylcyclopropyl)oxymethyl]phenyl]-4,6-dimethylpyrimidin-2-yl]acetamide is Cc1nc(CC(N)=O)nc(C)c1-c1ccc(COC2(C)CC2)c(N2CCC3(CC2)N=C(c2ccc(C(F)(F)F)nc2C2CC2)NC3=O)c1.
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]-4-[(1-methylcyclopropyl)oxymethyl]phenyl]-4,6-dimethylpyrimidin-2-yl]acetamide?
The InChIKey is TYVBOFJKLOOCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N7O3/c1-19-29(20(2)41-28(40-19)17-27(39)46)22-6-7-23(18-48-33(3)10-11-33)25(16-22)45-14-12-34(13-15-45)32(47)43-31(44-34)24-8-9-26(35(36,37)38)42-30(24)21-4-5-21/h6-9,16,21H,4-5,10-15,17-18H2,1-3H3,(H2,39,46)(H,43,44,47).
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]-4-[(1-methylcyclopropyl)oxymethyl]phenyl]-4,6-dimethylpyrimidin-2-yl]acetamide?
2-[5-[3-[2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-4-[(1-methylcyclopropyl)oxymethyl]phenyl]-4,6-dimethylpyrimidin-2-yl]acetamide has a molecular weight of 661.73 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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]-4-[(1-methylcyclopropyl)oxymethyl]phenyl]-4,6-dimethylpyrimidin-2-yl]acetamide is sourced from PubChem (CID 178084397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).