(7S)-7,8-diethyl-5-methyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one

C23H25F3N6O — CID 159294376

IUPAC(7S)-7,8-diethyl-5-methyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one
SMILESCC[C@H]1C(=O)N(C)c2cnc(CCc3cnn(Cc4cc(F)c(F)c(F)c4)c3)nc2N1CC
InChIInChI=1S/C23H25F3N6O/c1-4-18-23(33)30(3)19-11-27-20(29-22(19)32(18)5-2)7-6-14-10-28-31(12-14)13-15-8-16(24)21(26)17(25)9-15/h8-12,18H,4-7,13H2,1-3H3/t18-/m0/s1
InChIKeyYUGMIZOFXCOAFZ-SFHVURJKSA-N
MW458.49 g/mol
LogP3.51
Rot. Bonds7

About (7S)-7,8-diethyl-5-methyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one

(7S)-7,8-diethyl-5-methyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one (PubChem CID 159294376) has the molecular formula C23H25F3N6O and a molecular weight of 458.49 g/mol. Its IUPAC name is (7S)-7,8-diethyl-5-methyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one.

Molecular Properties

Compound Name(7S)-7,8-diethyl-5-methyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one
PubChem CID159294376
Molecular FormulaC23H25F3N6O
Molecular Weight458.49 g/mol
Exact Mass458.20
IUPAC Name(7S)-7,8-diethyl-5-methyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one
SMILESCC[C@H]1C(=O)N(C)c2cnc(CCc3cnn(Cc4cc(F)c(F)c(F)c4)c3)nc2N1CC
InChIInChI=1S/C23H25F3N6O/c1-4-18-23(33)30(3)19-11-27-20(29-22(19)32(18)5-2)7-6-14-10-28-31(12-14)13-15-8-16(24)21(26)17(25)9-15/h8-12,18H,4-7,13H2,1-3H3/t18-/m0/s1
InChIKeyYUGMIZOFXCOAFZ-SFHVURJKSA-N
XLogP3.51
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(7S)-7-ethyl-5-methyl-8-(2,2,2-trifluoroethyl)-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one
CID 161455181
(7S)-8-ethyl-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,7-dimethyl-7H-pteridin-6-one
CID 159750369
(7S)-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,8-dimethyl-7-propyl-7H-pteridin-6-one
CID 161498085
(7S)-7-ethyl-5-methyl-8-(1,2,2-trifluoroethyl)-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one
CID 175601702
5,8-dimethyl-7-propyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one
CID 146194297
(7S)-7-[(1R)-1-methoxyethyl]-5,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one
CID 146194005
5,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one;propane
CID 153355462
5-ethyl-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-8-methyl-7H-pteridin-6-one
CID 158596474
(6aS)-2-[2-(1-benzylpyrazol-4-yl)ethyl]-5-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;methane
CID 167615061
4,8-dimethyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one
CID 159957691
3-[[4-[2-[(6aS)-5-methyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl]ethyl]pyrazol-1-yl]methyl]benzonitrile;sulfane
CID 158475865
(6aS)-4-methyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one;sulfane
CID 158019168

Frequently Asked Questions

What is the IUPAC name of (7S)-7,8-diethyl-5-methyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one?
The IUPAC name of (7S)-7,8-diethyl-5-methyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one (CID 159294376) is (7S)-7,8-diethyl-5-methyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one.
What is the SMILES notation for (7S)-7,8-diethyl-5-methyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one?
The canonical SMILES for (7S)-7,8-diethyl-5-methyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one is CC[C@H]1C(=O)N(C)c2cnc(CCc3cnn(Cc4cc(F)c(F)c(F)c4)c3)nc2N1CC.
What is the InChIKey of (7S)-7,8-diethyl-5-methyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one?
The InChIKey is YUGMIZOFXCOAFZ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25F3N6O/c1-4-18-23(33)30(3)19-11-27-20(29-22(19)32(18)5-2)7-6-14-10-28-31(12-14)13-15-8-16(24)21(26)17(25)9-15/h8-12,18H,4-7,13H2,1-3H3/t18-/m0/s1.
What are the key properties of (7S)-7,8-diethyl-5-methyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one?
(7S)-7,8-diethyl-5-methyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one has a molecular weight of 458.49 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7,8-diethyl-5-methyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one is sourced from PubChem (CID 159294376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).