2-[[6-[3-(difluoromethyl)-4-fluorophenyl]-3-methylpyrazin-2-yl]methyl-methylamino]ethyl formate

C17H18F3N3O2 — CID 155396896

IUPAC2-[[6-[3-(difluoromethyl)-4-fluorophenyl]-3-methylpyrazin-2-yl]methyl-methylamino]ethyl formate
SMILESCc1ncc(-c2ccc(F)c(C(F)F)c2)nc1CN(C)CCOC=O
InChIInChI=1S/C17H18F3N3O2/c1-11-16(9-23(2)5-6-25-10-24)22-15(8-21-11)12-3-4-14(18)13(7-12)17(19)20/h3-4,7-8,10,17H,5-6,9H2,1-2H3
InChIKeyYOPBPZMTUWOTJO-UHFFFAOYSA-N
MW353.34 g/mol
LogP3.13
Rot. Bonds8

About 2-[[6-[3-(difluoromethyl)-4-fluorophenyl]-3-methylpyrazin-2-yl]methyl-methylamino]ethyl formate

2-[[6-[3-(difluoromethyl)-4-fluorophenyl]-3-methylpyrazin-2-yl]methyl-methylamino]ethyl formate (PubChem CID 155396896) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is 2-[[6-[3-(difluoromethyl)-4-fluorophenyl]-3-methylpyrazin-2-yl]methyl-methylamino]ethyl formate.

Molecular Properties

Compound Name2-[[6-[3-(difluoromethyl)-4-fluorophenyl]-3-methylpyrazin-2-yl]methyl-methylamino]ethyl formate
PubChem CID155396896
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Name2-[[6-[3-(difluoromethyl)-4-fluorophenyl]-3-methylpyrazin-2-yl]methyl-methylamino]ethyl formate
SMILESCc1ncc(-c2ccc(F)c(C(F)F)c2)nc1CN(C)CCOC=O
InChIInChI=1S/C17H18F3N3O2/c1-11-16(9-23(2)5-6-25-10-24)22-15(8-21-11)12-3-4-14(18)13(7-12)17(19)20/h3-4,7-8,10,17H,5-6,9H2,1-2H3
InChIKeyYOPBPZMTUWOTJO-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-(difluoromethyl)-4-fluorophenyl]-3-methylpyrazin-2-yl]methyl-methylamino]ethyl formate?
The IUPAC name of 2-[[6-[3-(difluoromethyl)-4-fluorophenyl]-3-methylpyrazin-2-yl]methyl-methylamino]ethyl formate (CID 155396896) is 2-[[6-[3-(difluoromethyl)-4-fluorophenyl]-3-methylpyrazin-2-yl]methyl-methylamino]ethyl formate.
What is the SMILES notation for 2-[[6-[3-(difluoromethyl)-4-fluorophenyl]-3-methylpyrazin-2-yl]methyl-methylamino]ethyl formate?
The canonical SMILES for 2-[[6-[3-(difluoromethyl)-4-fluorophenyl]-3-methylpyrazin-2-yl]methyl-methylamino]ethyl formate is Cc1ncc(-c2ccc(F)c(C(F)F)c2)nc1CN(C)CCOC=O.
What is the InChIKey of 2-[[6-[3-(difluoromethyl)-4-fluorophenyl]-3-methylpyrazin-2-yl]methyl-methylamino]ethyl formate?
The InChIKey is YOPBPZMTUWOTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-11-16(9-23(2)5-6-25-10-24)22-15(8-21-11)12-3-4-14(18)13(7-12)17(19)20/h3-4,7-8,10,17H,5-6,9H2,1-2H3.
What are the key properties of 2-[[6-[3-(difluoromethyl)-4-fluorophenyl]-3-methylpyrazin-2-yl]methyl-methylamino]ethyl formate?
2-[[6-[3-(difluoromethyl)-4-fluorophenyl]-3-methylpyrazin-2-yl]methyl-methylamino]ethyl formate has a molecular weight of 353.34 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[3-(difluoromethyl)-4-fluorophenyl]-3-methylpyrazin-2-yl]methyl-methylamino]ethyl formate is sourced from PubChem (CID 155396896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).