4-[1-(2-chloro-4-methoxyphenyl)ethyl]-8-[2-fluoroethyl(3-fluoropropyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one

C22H27ClF2N4O2 — CID 46872268

IUPAC4-[1-(2-chloro-4-methoxyphenyl)ethyl]-8-[2-fluoroethyl(3-fluoropropyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one
SMILESCOc1ccc(C(C)N2CC(=O)Nc3c(N(CCF)CCCF)cc(C)nc32)c(Cl)c1
InChIInChI=1S/C22H27ClF2N4O2/c1-14-11-19(28(10-8-25)9-4-7-24)21-22(26-14)29(13-20(30)27-21)15(2)17-6-5-16(31-3)12-18(17)23/h5-6,11-12,15H,4,7-10,13H2,1-3H3,(H,27,30)
InChIKeyOSXGVHUVOULPNL-UHFFFAOYSA-N
MW452.93 g/mol
LogP4.71
Rot. Bonds9

About 4-[1-(2-chloro-4-methoxyphenyl)ethyl]-8-[2-fluoroethyl(3-fluoropropyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one

4-[1-(2-chloro-4-methoxyphenyl)ethyl]-8-[2-fluoroethyl(3-fluoropropyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one (PubChem CID 46872268) has the molecular formula C22H27ClF2N4O2 and a molecular weight of 452.93 g/mol. Its IUPAC name is 4-[1-(2-chloro-4-methoxyphenyl)ethyl]-8-[2-fluoroethyl(3-fluoropropyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one.

Molecular Properties

Compound Name4-[1-(2-chloro-4-methoxyphenyl)ethyl]-8-[2-fluoroethyl(3-fluoropropyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one
PubChem CID46872268
Molecular FormulaC22H27ClF2N4O2
Molecular Weight452.93 g/mol
Exact Mass452.18
IUPAC Name4-[1-(2-chloro-4-methoxyphenyl)ethyl]-8-[2-fluoroethyl(3-fluoropropyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one
SMILESCOc1ccc(C(C)N2CC(=O)Nc3c(N(CCF)CCCF)cc(C)nc32)c(Cl)c1
InChIInChI=1S/C22H27ClF2N4O2/c1-14-11-19(28(10-8-25)9-4-7-24)21-22(26-14)29(13-20(30)27-21)15(2)17-6-5-16(31-3)12-18(17)23/h5-6,11-12,15H,4,7-10,13H2,1-3H3,(H,27,30)
InChIKeyOSXGVHUVOULPNL-UHFFFAOYSA-N
XLogP4.71
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.93
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-4-methoxyphenyl)ethyl]-8-[2-fluoroethyl(3-fluoropropyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one?
The IUPAC name of 4-[1-(2-chloro-4-methoxyphenyl)ethyl]-8-[2-fluoroethyl(3-fluoropropyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one (CID 46872268) is 4-[1-(2-chloro-4-methoxyphenyl)ethyl]-8-[2-fluoroethyl(3-fluoropropyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one.
What is the SMILES notation for 4-[1-(2-chloro-4-methoxyphenyl)ethyl]-8-[2-fluoroethyl(3-fluoropropyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one?
The canonical SMILES for 4-[1-(2-chloro-4-methoxyphenyl)ethyl]-8-[2-fluoroethyl(3-fluoropropyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one is COc1ccc(C(C)N2CC(=O)Nc3c(N(CCF)CCCF)cc(C)nc32)c(Cl)c1.
What is the InChIKey of 4-[1-(2-chloro-4-methoxyphenyl)ethyl]-8-[2-fluoroethyl(3-fluoropropyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one?
The InChIKey is OSXGVHUVOULPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClF2N4O2/c1-14-11-19(28(10-8-25)9-4-7-24)21-22(26-14)29(13-20(30)27-21)15(2)17-6-5-16(31-3)12-18(17)23/h5-6,11-12,15H,4,7-10,13H2,1-3H3,(H,27,30).
What are the key properties of 4-[1-(2-chloro-4-methoxyphenyl)ethyl]-8-[2-fluoroethyl(3-fluoropropyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one?
4-[1-(2-chloro-4-methoxyphenyl)ethyl]-8-[2-fluoroethyl(3-fluoropropyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one has a molecular weight of 452.93 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chloro-4-methoxyphenyl)ethyl]-8-[2-fluoroethyl(3-fluoropropyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one is sourced from PubChem (CID 46872268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).