8-[2-chloro-4-(trifluoromethoxy)phenyl]-4-[(1S)-1-cyclopropylbutyl]-2-methylpyrido[2,3-b]pyrazin-3-one

C22H21ClF3N3O2 — CID 10343816

IUPAC8-[2-chloro-4-(trifluoromethoxy)phenyl]-4-[(1S)-1-cyclopropylbutyl]-2-methylpyrido[2,3-b]pyrazin-3-one
SMILESCCC[C@@H](C1CC1)n1c(=O)c(C)nc2c(-c3ccc(OC(F)(F)F)cc3Cl)ccnc21
InChIInChI=1S/C22H21ClF3N3O2/c1-3-4-18(13-5-6-13)29-20-19(28-12(2)21(29)30)16(9-10-27-20)15-8-7-14(11-17(15)23)31-22(24,25)26/h7-11,13,18H,3-6H2,1-2H3/t18-/m0/s1
InChIKeyKVKPKOYTMOSUOY-SFHVURJKSA-N
MW451.88 g/mol
LogP6.07
Rot. Bonds6

About 8-[2-chloro-4-(trifluoromethoxy)phenyl]-4-[(1S)-1-cyclopropylbutyl]-2-methylpyrido[2,3-b]pyrazin-3-one

8-[2-chloro-4-(trifluoromethoxy)phenyl]-4-[(1S)-1-cyclopropylbutyl]-2-methylpyrido[2,3-b]pyrazin-3-one (PubChem CID 10343816) has the molecular formula C22H21ClF3N3O2 and a molecular weight of 451.88 g/mol. Its IUPAC name is 8-[2-chloro-4-(trifluoromethoxy)phenyl]-4-[(1S)-1-cyclopropylbutyl]-2-methylpyrido[2,3-b]pyrazin-3-one.

Molecular Properties

Compound Name8-[2-chloro-4-(trifluoromethoxy)phenyl]-4-[(1S)-1-cyclopropylbutyl]-2-methylpyrido[2,3-b]pyrazin-3-one
PubChem CID10343816
Molecular FormulaC22H21ClF3N3O2
Molecular Weight451.88 g/mol
Exact Mass451.13
IUPAC Name8-[2-chloro-4-(trifluoromethoxy)phenyl]-4-[(1S)-1-cyclopropylbutyl]-2-methylpyrido[2,3-b]pyrazin-3-one
SMILESCCC[C@@H](C1CC1)n1c(=O)c(C)nc2c(-c3ccc(OC(F)(F)F)cc3Cl)ccnc21
InChIInChI=1S/C22H21ClF3N3O2/c1-3-4-18(13-5-6-13)29-20-19(28-12(2)21(29)30)16(9-10-27-20)15-8-7-14(11-17(15)23)31-22(24,25)26/h7-11,13,18H,3-6H2,1-2H3/t18-/m0/s1
InChIKeyKVKPKOYTMOSUOY-SFHVURJKSA-N
XLogP6.07
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.88
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[2-chloro-4-(trifluoromethoxy)phenyl]-4-[(1S)-1-cyclopropylbutyl]-2-methylpyrido[2,3-b]pyrazin-3-one?
The IUPAC name of 8-[2-chloro-4-(trifluoromethoxy)phenyl]-4-[(1S)-1-cyclopropylbutyl]-2-methylpyrido[2,3-b]pyrazin-3-one (CID 10343816) is 8-[2-chloro-4-(trifluoromethoxy)phenyl]-4-[(1S)-1-cyclopropylbutyl]-2-methylpyrido[2,3-b]pyrazin-3-one.
What is the SMILES notation for 8-[2-chloro-4-(trifluoromethoxy)phenyl]-4-[(1S)-1-cyclopropylbutyl]-2-methylpyrido[2,3-b]pyrazin-3-one?
The canonical SMILES for 8-[2-chloro-4-(trifluoromethoxy)phenyl]-4-[(1S)-1-cyclopropylbutyl]-2-methylpyrido[2,3-b]pyrazin-3-one is CCC[C@@H](C1CC1)n1c(=O)c(C)nc2c(-c3ccc(OC(F)(F)F)cc3Cl)ccnc21.
What is the InChIKey of 8-[2-chloro-4-(trifluoromethoxy)phenyl]-4-[(1S)-1-cyclopropylbutyl]-2-methylpyrido[2,3-b]pyrazin-3-one?
The InChIKey is KVKPKOYTMOSUOY-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21ClF3N3O2/c1-3-4-18(13-5-6-13)29-20-19(28-12(2)21(29)30)16(9-10-27-20)15-8-7-14(11-17(15)23)31-22(24,25)26/h7-11,13,18H,3-6H2,1-2H3/t18-/m0/s1.
What are the key properties of 8-[2-chloro-4-(trifluoromethoxy)phenyl]-4-[(1S)-1-cyclopropylbutyl]-2-methylpyrido[2,3-b]pyrazin-3-one?
8-[2-chloro-4-(trifluoromethoxy)phenyl]-4-[(1S)-1-cyclopropylbutyl]-2-methylpyrido[2,3-b]pyrazin-3-one has a molecular weight of 451.88 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-chloro-4-(trifluoromethoxy)phenyl]-4-[(1S)-1-cyclopropylbutyl]-2-methylpyrido[2,3-b]pyrazin-3-one is sourced from PubChem (CID 10343816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).