N-[[2,4-dimethyl-5-[[3-(3-oxo-1,2-dihydropyrazol-4-yl)pyrazin-2-yl]methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide

C17H17F3N6O2 — CID 91251311

IUPACN-[[2,4-dimethyl-5-[[3-(3-oxo-1,2-dihydropyrazol-4-yl)pyrazin-2-yl]methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCc1[nH]c(Cc2nccnc2-c2c[nH][nH]c2=O)c(C)c1CNC(=O)C(F)(F)F
InChIInChI=1S/C17H17F3N6O2/c1-8-10(6-23-16(28)17(18,19)20)9(2)25-12(8)5-13-14(22-4-3-21-13)11-7-24-26-15(11)27/h3-4,7,25H,5-6H2,1-2H3,(H,23,28)(H2,24,26,27)
InChIKeyFXMXQJIEEMCUHR-UHFFFAOYSA-N
MW394.36 g/mol
LogP1.87
Rot. Bonds5

About N-[[2,4-dimethyl-5-[[3-(3-oxo-1,2-dihydropyrazol-4-yl)pyrazin-2-yl]methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide

N-[[2,4-dimethyl-5-[[3-(3-oxo-1,2-dihydropyrazol-4-yl)pyrazin-2-yl]methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 91251311) has the molecular formula C17H17F3N6O2 and a molecular weight of 394.36 g/mol. Its IUPAC name is N-[[2,4-dimethyl-5-[[3-(3-oxo-1,2-dihydropyrazol-4-yl)pyrazin-2-yl]methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[2,4-dimethyl-5-[[3-(3-oxo-1,2-dihydropyrazol-4-yl)pyrazin-2-yl]methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide
PubChem CID91251311
Molecular FormulaC17H17F3N6O2
Molecular Weight394.36 g/mol
Exact Mass394.14
IUPAC NameN-[[2,4-dimethyl-5-[[3-(3-oxo-1,2-dihydropyrazol-4-yl)pyrazin-2-yl]methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCc1[nH]c(Cc2nccnc2-c2c[nH][nH]c2=O)c(C)c1CNC(=O)C(F)(F)F
InChIInChI=1S/C17H17F3N6O2/c1-8-10(6-23-16(28)17(18,19)20)9(2)25-12(8)5-13-14(22-4-3-21-13)11-7-24-26-15(11)27/h3-4,7,25H,5-6H2,1-2H3,(H,23,28)(H2,24,26,27)
InChIKeyFXMXQJIEEMCUHR-UHFFFAOYSA-N
XLogP1.87
TPSA119.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2,4-dimethyl-5-[[3-(3-oxo-1,2-dihydropyrazol-4-yl)pyrazin-2-yl]methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[2,4-dimethyl-5-[[3-(3-oxo-1,2-dihydropyrazol-4-yl)pyrazin-2-yl]methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide (CID 91251311) is N-[[2,4-dimethyl-5-[[3-(3-oxo-1,2-dihydropyrazol-4-yl)pyrazin-2-yl]methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[2,4-dimethyl-5-[[3-(3-oxo-1,2-dihydropyrazol-4-yl)pyrazin-2-yl]methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[2,4-dimethyl-5-[[3-(3-oxo-1,2-dihydropyrazol-4-yl)pyrazin-2-yl]methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide is Cc1[nH]c(Cc2nccnc2-c2c[nH][nH]c2=O)c(C)c1CNC(=O)C(F)(F)F.
What is the InChIKey of N-[[2,4-dimethyl-5-[[3-(3-oxo-1,2-dihydropyrazol-4-yl)pyrazin-2-yl]methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is FXMXQJIEEMCUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O2/c1-8-10(6-23-16(28)17(18,19)20)9(2)25-12(8)5-13-14(22-4-3-21-13)11-7-24-26-15(11)27/h3-4,7,25H,5-6H2,1-2H3,(H,23,28)(H2,24,26,27).
What are the key properties of N-[[2,4-dimethyl-5-[[3-(3-oxo-1,2-dihydropyrazol-4-yl)pyrazin-2-yl]methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide?
N-[[2,4-dimethyl-5-[[3-(3-oxo-1,2-dihydropyrazol-4-yl)pyrazin-2-yl]methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 394.36 g/mol, XLogP of 1.87, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,4-dimethyl-5-[[3-(3-oxo-1,2-dihydropyrazol-4-yl)pyrazin-2-yl]methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 91251311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).