ethyl 5-[1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]pyridine-3-carboxylate

C22H20F2N4O2 — CID 24853333

IUPACethyl 5-[1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc3c(c2)N(Cc2cc(F)ccc2F)CCN3)c1
InChIInChI=1S/C22H20F2N4O2/c1-2-30-22(29)16-7-14(10-25-11-16)15-9-20-21(27-12-15)26-5-6-28(20)13-17-8-18(23)3-4-19(17)24/h3-4,7-12H,2,5-6,13H2,1H3,(H,26,27)
InChIKeyYENDITDQSPLMDX-UHFFFAOYSA-N
MW410.42 g/mol
LogP4.03
Rot. Bonds5

About ethyl 5-[1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]pyridine-3-carboxylate

ethyl 5-[1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]pyridine-3-carboxylate (PubChem CID 24853333) has the molecular formula C22H20F2N4O2 and a molecular weight of 410.42 g/mol. Its IUPAC name is ethyl 5-[1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]pyridine-3-carboxylate
PubChem CID24853333
Molecular FormulaC22H20F2N4O2
Molecular Weight410.42 g/mol
Exact Mass410.16
IUPAC Nameethyl 5-[1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc3c(c2)N(Cc2cc(F)ccc2F)CCN3)c1
InChIInChI=1S/C22H20F2N4O2/c1-2-30-22(29)16-7-14(10-25-11-16)15-9-20-21(27-12-15)26-5-6-28(20)13-17-8-18(23)3-4-19(17)24/h3-4,7-12H,2,5-6,13H2,1H3,(H,26,27)
InChIKeyYENDITDQSPLMDX-UHFFFAOYSA-N
XLogP4.03
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]pyridine-3-carboxylate (CID 24853333) is ethyl 5-[1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc3c(c2)N(Cc2cc(F)ccc2F)CCN3)c1.
What is the InChIKey of ethyl 5-[1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]pyridine-3-carboxylate?
The InChIKey is YENDITDQSPLMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O2/c1-2-30-22(29)16-7-14(10-25-11-16)15-9-20-21(27-12-15)26-5-6-28(20)13-17-8-18(23)3-4-19(17)24/h3-4,7-12H,2,5-6,13H2,1H3,(H,26,27).
What are the key properties of ethyl 5-[1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]pyridine-3-carboxylate?
ethyl 5-[1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]pyridine-3-carboxylate has a molecular weight of 410.42 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]pyridine-3-carboxylate is sourced from PubChem (CID 24853333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).