tert-butyl 4-[5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C29H35F3N8O4 — CID 166140670

IUPACtert-butyl 4-[5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1c(N2CCNCC2)c(=O)n2nc(C3=CCN(C(=O)OC(C)(C)C)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H35F3N8O4/c1-18-23(37-15-11-33-12-16-37)25(42)40-26(39(18)17-22(41)34-21-7-5-20(6-8-21)29(30,31)32)35-24(36-40)19-9-13-38(14-10-19)27(43)44-28(2,3)4/h5-9,33H,10-17H2,1-4H3,(H,34,41)
InChIKeySKCWDYCFPJAXCQ-UHFFFAOYSA-N
MW616.65 g/mol
LogP3.29
Rot. Bonds5

About tert-butyl 4-[5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 166140670) has the molecular formula C29H35F3N8O4 and a molecular weight of 616.65 g/mol. Its IUPAC name is tert-butyl 4-[5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID166140670
Molecular FormulaC29H35F3N8O4
Molecular Weight616.65 g/mol
Exact Mass616.27
IUPAC Nametert-butyl 4-[5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1c(N2CCNCC2)c(=O)n2nc(C3=CCN(C(=O)OC(C)(C)C)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H35F3N8O4/c1-18-23(37-15-11-33-12-16-37)25(42)40-26(39(18)17-22(41)34-21-7-5-20(6-8-21)29(30,31)32)35-24(36-40)19-9-13-38(14-10-19)27(43)44-28(2,3)4/h5-9,33H,10-17H2,1-4H3,(H,34,41)
InChIKeySKCWDYCFPJAXCQ-UHFFFAOYSA-N
XLogP3.29
TPSA126.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.65
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 166140670) is tert-butyl 4-[5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1c(N2CCNCC2)c(=O)n2nc(C3=CCN(C(=O)OC(C)(C)C)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 4-[5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is SKCWDYCFPJAXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N8O4/c1-18-23(37-15-11-33-12-16-37)25(42)40-26(39(18)17-22(41)34-21-7-5-20(6-8-21)29(30,31)32)35-24(36-40)19-9-13-38(14-10-19)27(43)44-28(2,3)4/h5-9,33H,10-17H2,1-4H3,(H,34,41).
What are the key properties of tert-butyl 4-[5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 616.65 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 166140670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).