2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-chloro-5-methyl-4-(trifluoromethyl)phenyl]acetamide

C27H29ClF3N7O4 — CID 171622996

IUPAC2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-chloro-5-methyl-4-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)N1CCN(c2c(C)n(CC(=O)Nc3cc(C)c(C(F)(F)F)cc3Cl)c3nc(C4=CCOCC4)nn3c2=O)CC1
InChIInChI=1S/C27H29ClF3N7O4/c1-15-12-21(20(28)13-19(15)27(29,30)31)32-22(40)14-37-16(2)23(36-8-6-35(7-9-36)17(3)39)25(41)38-26(37)33-24(34-38)18-4-10-42-11-5-18/h4,12-13H,5-11,14H2,1-3H3,(H,32,40)
InChIKeyCGWFHIMBHTUDMQ-UHFFFAOYSA-N
MW608.02 g/mol
LogP3.29
Rot. Bonds5

About 2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-chloro-5-methyl-4-(trifluoromethyl)phenyl]acetamide

2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-chloro-5-methyl-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 171622996) has the molecular formula C27H29ClF3N7O4 and a molecular weight of 608.02 g/mol. Its IUPAC name is 2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-chloro-5-methyl-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-chloro-5-methyl-4-(trifluoromethyl)phenyl]acetamide
PubChem CID171622996
Molecular FormulaC27H29ClF3N7O4
Molecular Weight608.02 g/mol
Exact Mass607.19
IUPAC Name2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-chloro-5-methyl-4-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)N1CCN(c2c(C)n(CC(=O)Nc3cc(C)c(C(F)(F)F)cc3Cl)c3nc(C4=CCOCC4)nn3c2=O)CC1
InChIInChI=1S/C27H29ClF3N7O4/c1-15-12-21(20(28)13-19(15)27(29,30)31)32-22(40)14-37-16(2)23(36-8-6-35(7-9-36)17(3)39)25(41)38-26(37)33-24(34-38)18-4-10-42-11-5-18/h4,12-13H,5-11,14H2,1-3H3,(H,32,40)
InChIKeyCGWFHIMBHTUDMQ-UHFFFAOYSA-N
XLogP3.29
TPSA114.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.02
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-chloro-5-methyl-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-chloro-5-methyl-4-(trifluoromethyl)phenyl]acetamide (CID 171622996) is 2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-chloro-5-methyl-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-chloro-5-methyl-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-chloro-5-methyl-4-(trifluoromethyl)phenyl]acetamide is CC(=O)N1CCN(c2c(C)n(CC(=O)Nc3cc(C)c(C(F)(F)F)cc3Cl)c3nc(C4=CCOCC4)nn3c2=O)CC1.
What is the InChIKey of 2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-chloro-5-methyl-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is CGWFHIMBHTUDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF3N7O4/c1-15-12-21(20(28)13-19(15)27(29,30)31)32-22(40)14-37-16(2)23(36-8-6-35(7-9-36)17(3)39)25(41)38-26(37)33-24(34-38)18-4-10-42-11-5-18/h4,12-13H,5-11,14H2,1-3H3,(H,32,40).
What are the key properties of 2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-chloro-5-methyl-4-(trifluoromethyl)phenyl]acetamide?
2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-chloro-5-methyl-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 608.02 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-chloro-5-methyl-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 171622996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).