1-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-fluorophenyl]pyrrolidin-2-one

C24H22FN7O — CID 117077342

IUPAC1-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-fluorophenyl]pyrrolidin-2-one
SMILESCc1nc(C)n(-c2ccc(Nc3nccc(-c4cc(F)cc(N5CCCC5=O)c4)n3)cc2)n1
InChIInChI=1S/C24H22FN7O/c1-15-27-16(2)32(30-15)20-7-5-19(6-8-20)28-24-26-10-9-22(29-24)17-12-18(25)14-21(13-17)31-11-3-4-23(31)33/h5-10,12-14H,3-4,11H2,1-2H3,(H,26,28,29)
InChIKeyYVSRKAWIWWOPPE-UHFFFAOYSA-N
MW443.49 g/mol
LogP4.35
Rot. Bonds5

About 1-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-fluorophenyl]pyrrolidin-2-one

1-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-fluorophenyl]pyrrolidin-2-one (PubChem CID 117077342) has the molecular formula C24H22FN7O and a molecular weight of 443.49 g/mol. Its IUPAC name is 1-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-fluorophenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-fluorophenyl]pyrrolidin-2-one
PubChem CID117077342
Molecular FormulaC24H22FN7O
Molecular Weight443.49 g/mol
Exact Mass443.19
IUPAC Name1-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-fluorophenyl]pyrrolidin-2-one
SMILESCc1nc(C)n(-c2ccc(Nc3nccc(-c4cc(F)cc(N5CCCC5=O)c4)n3)cc2)n1
InChIInChI=1S/C24H22FN7O/c1-15-27-16(2)32(30-15)20-7-5-19(6-8-20)28-24-26-10-9-22(29-24)17-12-18(25)14-21(13-17)31-11-3-4-23(31)33/h5-10,12-14H,3-4,11H2,1-2H3,(H,26,28,29)
InChIKeyYVSRKAWIWWOPPE-UHFFFAOYSA-N
XLogP4.35
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-fluorophenyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-fluorophenyl]pyrrolidin-2-one (CID 117077342) is 1-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-fluorophenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-fluorophenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-fluorophenyl]pyrrolidin-2-one is Cc1nc(C)n(-c2ccc(Nc3nccc(-c4cc(F)cc(N5CCCC5=O)c4)n3)cc2)n1.
What is the InChIKey of 1-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-fluorophenyl]pyrrolidin-2-one?
The InChIKey is YVSRKAWIWWOPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O/c1-15-27-16(2)32(30-15)20-7-5-19(6-8-20)28-24-26-10-9-22(29-24)17-12-18(25)14-21(13-17)31-11-3-4-23(31)33/h5-10,12-14H,3-4,11H2,1-2H3,(H,26,28,29).
What are the key properties of 1-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-fluorophenyl]pyrrolidin-2-one?
1-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-fluorophenyl]pyrrolidin-2-one has a molecular weight of 443.49 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-fluorophenyl]pyrrolidin-2-one is sourced from PubChem (CID 117077342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).