1-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazin-2-yl]methyl-methylamino]propan-2-yl formate

C17H18F3N3O2 — CID 155396902

IUPAC1-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazin-2-yl]methyl-methylamino]propan-2-yl formate
SMILESCC(CN(C)Cc1cncc(-c2ccc(F)c(C(F)F)c2)n1)OC=O
InChIInChI=1S/C17H18F3N3O2/c1-11(25-10-24)8-23(2)9-13-6-21-7-16(22-13)12-3-4-15(18)14(5-12)17(19)20/h3-7,10-11,17H,8-9H2,1-2H3
InChIKeyAVMDFKIVUWYDFV-UHFFFAOYSA-N
MW353.34 g/mol
LogP3.21
Rot. Bonds8

About 1-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazin-2-yl]methyl-methylamino]propan-2-yl formate

1-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazin-2-yl]methyl-methylamino]propan-2-yl formate (PubChem CID 155396902) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is 1-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazin-2-yl]methyl-methylamino]propan-2-yl formate.

Molecular Properties

Compound Name1-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazin-2-yl]methyl-methylamino]propan-2-yl formate
PubChem CID155396902
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Name1-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazin-2-yl]methyl-methylamino]propan-2-yl formate
SMILESCC(CN(C)Cc1cncc(-c2ccc(F)c(C(F)F)c2)n1)OC=O
InChIInChI=1S/C17H18F3N3O2/c1-11(25-10-24)8-23(2)9-13-6-21-7-16(22-13)12-3-4-15(18)14(5-12)17(19)20/h3-7,10-11,17H,8-9H2,1-2H3
InChIKeyAVMDFKIVUWYDFV-UHFFFAOYSA-N
XLogP3.21
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazin-2-yl]methyl-methylamino]propan-2-yl formate?
The IUPAC name of 1-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazin-2-yl]methyl-methylamino]propan-2-yl formate (CID 155396902) is 1-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazin-2-yl]methyl-methylamino]propan-2-yl formate.
What is the SMILES notation for 1-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazin-2-yl]methyl-methylamino]propan-2-yl formate?
The canonical SMILES for 1-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazin-2-yl]methyl-methylamino]propan-2-yl formate is CC(CN(C)Cc1cncc(-c2ccc(F)c(C(F)F)c2)n1)OC=O.
What is the InChIKey of 1-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazin-2-yl]methyl-methylamino]propan-2-yl formate?
The InChIKey is AVMDFKIVUWYDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-11(25-10-24)8-23(2)9-13-6-21-7-16(22-13)12-3-4-15(18)14(5-12)17(19)20/h3-7,10-11,17H,8-9H2,1-2H3.
What are the key properties of 1-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazin-2-yl]methyl-methylamino]propan-2-yl formate?
1-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazin-2-yl]methyl-methylamino]propan-2-yl formate has a molecular weight of 353.34 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazin-2-yl]methyl-methylamino]propan-2-yl formate is sourced from PubChem (CID 155396902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).