8-(2-chloro-5-fluoro-4-methoxyphenyl)-4-[(1R)-1-cyclopropylpropyl]-2-methylpyrido[2,3-b]pyrazin-3-one

C21H21ClFN3O2 — CID 70682137

IUPAC8-(2-chloro-5-fluoro-4-methoxyphenyl)-4-[(1R)-1-cyclopropylpropyl]-2-methylpyrido[2,3-b]pyrazin-3-one
SMILESCC[C@H](C1CC1)n1c(=O)c(C)nc2c(-c3cc(F)c(OC)cc3Cl)ccnc21
InChIInChI=1S/C21H21ClFN3O2/c1-4-17(12-5-6-12)26-20-19(25-11(2)21(26)27)13(7-8-24-20)14-9-16(23)18(28-3)10-15(14)22/h7-10,12,17H,4-6H2,1-3H3/t17-/m1/s1
InChIKeyKRHNLSWQBUVXHR-QGZVFWFLSA-N
MW401.87 g/mol
LogP4.93
Rot. Bonds5

About 8-(2-chloro-5-fluoro-4-methoxyphenyl)-4-[(1R)-1-cyclopropylpropyl]-2-methylpyrido[2,3-b]pyrazin-3-one

8-(2-chloro-5-fluoro-4-methoxyphenyl)-4-[(1R)-1-cyclopropylpropyl]-2-methylpyrido[2,3-b]pyrazin-3-one (PubChem CID 70682137) has the molecular formula C21H21ClFN3O2 and a molecular weight of 401.87 g/mol. Its IUPAC name is 8-(2-chloro-5-fluoro-4-methoxyphenyl)-4-[(1R)-1-cyclopropylpropyl]-2-methylpyrido[2,3-b]pyrazin-3-one.

Molecular Properties

Compound Name8-(2-chloro-5-fluoro-4-methoxyphenyl)-4-[(1R)-1-cyclopropylpropyl]-2-methylpyrido[2,3-b]pyrazin-3-one
PubChem CID70682137
Molecular FormulaC21H21ClFN3O2
Molecular Weight401.87 g/mol
Exact Mass401.13
IUPAC Name8-(2-chloro-5-fluoro-4-methoxyphenyl)-4-[(1R)-1-cyclopropylpropyl]-2-methylpyrido[2,3-b]pyrazin-3-one
SMILESCC[C@H](C1CC1)n1c(=O)c(C)nc2c(-c3cc(F)c(OC)cc3Cl)ccnc21
InChIInChI=1S/C21H21ClFN3O2/c1-4-17(12-5-6-12)26-20-19(25-11(2)21(26)27)13(7-8-24-20)14-9-16(23)18(28-3)10-15(14)22/h7-10,12,17H,4-6H2,1-3H3/t17-/m1/s1
InChIKeyKRHNLSWQBUVXHR-QGZVFWFLSA-N
XLogP4.93
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-5-fluoro-4-methoxyphenyl)-4-[(1R)-1-cyclopropylpropyl]-2-methylpyrido[2,3-b]pyrazin-3-one?
The IUPAC name of 8-(2-chloro-5-fluoro-4-methoxyphenyl)-4-[(1R)-1-cyclopropylpropyl]-2-methylpyrido[2,3-b]pyrazin-3-one (CID 70682137) is 8-(2-chloro-5-fluoro-4-methoxyphenyl)-4-[(1R)-1-cyclopropylpropyl]-2-methylpyrido[2,3-b]pyrazin-3-one.
What is the SMILES notation for 8-(2-chloro-5-fluoro-4-methoxyphenyl)-4-[(1R)-1-cyclopropylpropyl]-2-methylpyrido[2,3-b]pyrazin-3-one?
The canonical SMILES for 8-(2-chloro-5-fluoro-4-methoxyphenyl)-4-[(1R)-1-cyclopropylpropyl]-2-methylpyrido[2,3-b]pyrazin-3-one is CC[C@H](C1CC1)n1c(=O)c(C)nc2c(-c3cc(F)c(OC)cc3Cl)ccnc21.
What is the InChIKey of 8-(2-chloro-5-fluoro-4-methoxyphenyl)-4-[(1R)-1-cyclopropylpropyl]-2-methylpyrido[2,3-b]pyrazin-3-one?
The InChIKey is KRHNLSWQBUVXHR-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H21ClFN3O2/c1-4-17(12-5-6-12)26-20-19(25-11(2)21(26)27)13(7-8-24-20)14-9-16(23)18(28-3)10-15(14)22/h7-10,12,17H,4-6H2,1-3H3/t17-/m1/s1.
What are the key properties of 8-(2-chloro-5-fluoro-4-methoxyphenyl)-4-[(1R)-1-cyclopropylpropyl]-2-methylpyrido[2,3-b]pyrazin-3-one?
8-(2-chloro-5-fluoro-4-methoxyphenyl)-4-[(1R)-1-cyclopropylpropyl]-2-methylpyrido[2,3-b]pyrazin-3-one has a molecular weight of 401.87 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-5-fluoro-4-methoxyphenyl)-4-[(1R)-1-cyclopropylpropyl]-2-methylpyrido[2,3-b]pyrazin-3-one is sourced from PubChem (CID 70682137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).