(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

C23H22F6N6O — CID 161455181

About (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

(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 (PubChem CID 161455181) has the molecular formula C23H22F6N6O and a molecular weight of 512.46 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 161455181
• Molecular Formula: C23H22F6N6O
• Molecular Weight: 512.46 g/mol
• Exact Mass: 512.18
• IUPAC Name: (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
• SMILES: CC[C@H]1C(=O)N(C)c2cnc(CCc3cnn(Cc4cc(F)c(F)c(F)c4)c3)nc2N1CC(F)(F)F
• InChI: InChI=1S/C23H22F6N6O/c1-3-17-22(36)33(2)18-9-30-19(32-21(18)35(17)12-23(27,28)29)5-4-13-8-31-34(10-13)11-14-6-15(24)20(26)16(25)7-14/h6-10,17H,3-5,11-12H2,1-2H3/t17-/m0/s1
• InChIKey: WBBFUKZHHVNUTR-KRWDZBQOSA-N
• XLogP: 4.05
• TPSA: 67.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.46
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC[C@H]1C(=O)N(C)c2cnc(CCc3cnn(Cc4cc(F)c(F)c(F)c4)c3)nc2N1CC(F)(F)F.

What is the InChIKey of (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?

The InChIKey is WBBFUKZHHVNUTR-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H22F6N6O/c1-3-17-22(36)33(2)18-9-30-19(32-21(18)35(17)12-23(27,28)29)5-4-13-8-31-34(10-13)11-14-6-15(24)20(26)16(25)7-14/h6-10,17H,3-5,11-12H2,1-2H3/t17-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 512.46 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 161455181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).