3-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanamide

C32H35F3N10O5 — CID 176804023

IUPAC3-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanamide
SMILESCCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(-c3ccnc(OC)c3)nc2n1CCC(=O)NC12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C32H35F3N10O5/c1-4-20-24(42-9-11-43(12-10-42)27(48)23-25(47)18(2)37-17-38-23)28(49)45-29(39-26(41-45)19-5-7-36-22(13-19)50-3)44(20)8-6-21(46)40-31-14-30(15-31,16-31)32(33,34)35/h5,7,13,17,47H,4,6,8-12,14-16H2,1-3H3,(H,40,46)
InChIKeyJHZMGAHWHDPRCV-UHFFFAOYSA-N
MW696.69 g/mol
LogP2.28
Rot. Bonds9

About 3-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanamide

3-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanamide (PubChem CID 176804023) has the molecular formula C32H35F3N10O5 and a molecular weight of 696.69 g/mol. Its IUPAC name is 3-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanamide.

Molecular Properties

Compound Name3-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanamide
PubChem CID176804023
Molecular FormulaC32H35F3N10O5
Molecular Weight696.69 g/mol
Exact Mass696.27
IUPAC Name3-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanamide
SMILESCCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(-c3ccnc(OC)c3)nc2n1CCC(=O)NC12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C32H35F3N10O5/c1-4-20-24(42-9-11-43(12-10-42)27(48)23-25(47)18(2)37-17-38-23)28(49)45-29(39-26(41-45)19-5-7-36-22(13-19)50-3)44(20)8-6-21(46)40-31-14-30(15-31,16-31)32(33,34)35/h5,7,13,17,47H,4,6,8-12,14-16H2,1-3H3,(H,40,46)
InChIKeyJHZMGAHWHDPRCV-UHFFFAOYSA-N
XLogP2.28
TPSA172.97 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.69
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 3-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanamide with MolForge

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Related Compounds

US11878973, Example 92
CID 166140626
US11878973, Example 81a
CID 166140634
US11878973, Example 81b
CID 166140734
US11878973, Example 129
CID 166140754
US11878973, Example 72
CID 166140765
US11878973, Example 35
CID 166140773
US11878973, Example 71
CID 166140831
US11878973, Example 75
CID 166140895
US11878973, Example 34
CID 166140912
US11878973, Example 117
CID 166140984
US11878973, Example 128
CID 166140996
US11878973, Example 26
CID 166141000

Frequently Asked Questions

What is the IUPAC name of 3-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanamide?
The IUPAC name of 3-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanamide (CID 176804023) is 3-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanamide.
What is the SMILES notation for 3-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanamide?
The canonical SMILES for 3-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanamide is CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(-c3ccnc(OC)c3)nc2n1CCC(=O)NC12CC(C(F)(F)F)(C1)C2.
What is the InChIKey of 3-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanamide?
The InChIKey is JHZMGAHWHDPRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N10O5/c1-4-20-24(42-9-11-43(12-10-42)27(48)23-25(47)18(2)37-17-38-23)28(49)45-29(39-26(41-45)19-5-7-36-22(13-19)50-3)44(20)8-6-21(46)40-31-14-30(15-31,16-31)32(33,34)35/h5,7,13,17,47H,4,6,8-12,14-16H2,1-3H3,(H,40,46).
What are the key properties of 3-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanamide?
3-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanamide has a molecular weight of 696.69 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanamide is sourced from PubChem (CID 176804023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).