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

C22H23F3N6O — CID 159979154

IUPAC(7S)-4,5,7,8-tetramethyl-2-[2-[1-[(2,3,4-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one
SMILESCc1nc(CCc2cnn(Cc3ccc(F)c(F)c3F)c2)nc2c1N(C)C(=O)[C@H](C)N2C
InChIInChI=1S/C22H23F3N6O/c1-12-20-21(29(3)13(2)22(32)30(20)4)28-17(27-12)8-5-14-9-26-31(10-14)11-15-6-7-16(23)19(25)18(15)24/h6-7,9-10,13H,5,8,11H2,1-4H3/t13-/m0/s1
InChIKeyOFNPLLDBNNBJQH-ZDUSSCGKSA-N
MW444.46 g/mol
LogP3.03
Rot. Bonds5

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

(7S)-4,5,7,8-tetramethyl-2-[2-[1-[(2,3,4-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one (PubChem CID 159979154) has the molecular formula C22H23F3N6O and a molecular weight of 444.46 g/mol. Its IUPAC name is (7S)-4,5,7,8-tetramethyl-2-[2-[1-[(2,3,4-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one.

Molecular Properties

Compound Name(7S)-4,5,7,8-tetramethyl-2-[2-[1-[(2,3,4-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one
PubChem CID159979154
Molecular FormulaC22H23F3N6O
Molecular Weight444.46 g/mol
Exact Mass444.19
IUPAC Name(7S)-4,5,7,8-tetramethyl-2-[2-[1-[(2,3,4-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one
SMILESCc1nc(CCc2cnn(Cc3ccc(F)c(F)c3F)c2)nc2c1N(C)C(=O)[C@H](C)N2C
InChIInChI=1S/C22H23F3N6O/c1-12-20-21(29(3)13(2)22(32)30(20)4)28-17(27-12)8-5-14-9-26-31(10-14)11-15-6-7-16(23)19(25)18(15)24/h6-7,9-10,13H,5,8,11H2,1-4H3/t13-/m0/s1
InChIKeyOFNPLLDBNNBJQH-ZDUSSCGKSA-N
XLogP3.03
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 53.03
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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Frequently Asked Questions

What is the IUPAC name of (7S)-4,5,7,8-tetramethyl-2-[2-[1-[(2,3,4-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one?
The IUPAC name of (7S)-4,5,7,8-tetramethyl-2-[2-[1-[(2,3,4-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one (CID 159979154) is (7S)-4,5,7,8-tetramethyl-2-[2-[1-[(2,3,4-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one.
What is the SMILES notation for (7S)-4,5,7,8-tetramethyl-2-[2-[1-[(2,3,4-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one?
The canonical SMILES for (7S)-4,5,7,8-tetramethyl-2-[2-[1-[(2,3,4-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one is Cc1nc(CCc2cnn(Cc3ccc(F)c(F)c3F)c2)nc2c1N(C)C(=O)[C@H](C)N2C.
What is the InChIKey of (7S)-4,5,7,8-tetramethyl-2-[2-[1-[(2,3,4-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one?
The InChIKey is OFNPLLDBNNBJQH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23F3N6O/c1-12-20-21(29(3)13(2)22(32)30(20)4)28-17(27-12)8-5-14-9-26-31(10-14)11-15-6-7-16(23)19(25)18(15)24/h6-7,9-10,13H,5,8,11H2,1-4H3/t13-/m0/s1.
What are the key properties of (7S)-4,5,7,8-tetramethyl-2-[2-[1-[(2,3,4-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one?
(7S)-4,5,7,8-tetramethyl-2-[2-[1-[(2,3,4-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one has a molecular weight of 444.46 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,5,7,8-tetramethyl-2-[2-[1-[(2,3,4-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one is sourced from PubChem (CID 159979154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).