ethyl 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoate

C24H21ClF3N3O2 — CID 46906717

IUPACethyl 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1
InChIInChI=1S/C24H21ClF3N3O2/c1-2-33-23(32)16-5-3-15(4-6-16)17-12-21-22(30-13-17)29-9-10-31(21)14-18-11-19(25)7-8-20(18)24(26,27)28/h3-8,11-13H,2,9-10,14H2,1H3,(H,29,30)
InChIKeyOJIWXWRLHQYERQ-UHFFFAOYSA-N
MW475.90 g/mol
LogP6.03
Rot. Bonds5

About ethyl 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoate

ethyl 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoate (PubChem CID 46906717) has the molecular formula C24H21ClF3N3O2 and a molecular weight of 475.90 g/mol. Its IUPAC name is ethyl 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoate
PubChem CID46906717
Molecular FormulaC24H21ClF3N3O2
Molecular Weight475.90 g/mol
Exact Mass475.13
IUPAC Nameethyl 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1
InChIInChI=1S/C24H21ClF3N3O2/c1-2-33-23(32)16-5-3-15(4-6-16)17-12-21-22(30-13-17)29-9-10-31(21)14-18-11-19(25)7-8-20(18)24(26,27)28/h3-8,11-13H,2,9-10,14H2,1H3,(H,29,30)
InChIKeyOJIWXWRLHQYERQ-UHFFFAOYSA-N
XLogP6.03
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.90
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoate?
The IUPAC name of ethyl 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoate (CID 46906717) is ethyl 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoate.
What is the SMILES notation for ethyl 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoate?
The canonical SMILES for ethyl 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoate is CCOC(=O)c1ccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1.
What is the InChIKey of ethyl 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoate?
The InChIKey is OJIWXWRLHQYERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N3O2/c1-2-33-23(32)16-5-3-15(4-6-16)17-12-21-22(30-13-17)29-9-10-31(21)14-18-11-19(25)7-8-20(18)24(26,27)28/h3-8,11-13H,2,9-10,14H2,1H3,(H,29,30).
What are the key properties of ethyl 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoate?
ethyl 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoate has a molecular weight of 475.90 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoate is sourced from PubChem (CID 46906717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).