4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(2-fluoro-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]imidazol-6-one

C24H19ClFN5O2 — CID 86567505

IUPAC4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(2-fluoro-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]imidazol-6-one
SMILESCc1cc(N2C(=O)c3nc(-c4cccnc4F)n(C)c3C2c2ccc(Cl)cc2)cn(C)c1=O
InChIInChI=1S/C24H19ClFN5O2/c1-13-11-16(12-29(2)23(13)32)31-19(14-6-8-15(25)9-7-14)20-18(24(31)33)28-22(30(20)3)17-5-4-10-27-21(17)26/h4-12,19H,1-3H3
InChIKeyWKAWRKNMCTXBMF-UHFFFAOYSA-N
MW463.90 g/mol
LogP4.03
Rot. Bonds3

About 4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(2-fluoro-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]imidazol-6-one

4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(2-fluoro-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]imidazol-6-one (PubChem CID 86567505) has the molecular formula C24H19ClFN5O2 and a molecular weight of 463.90 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(2-fluoro-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]imidazol-6-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(2-fluoro-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]imidazol-6-one
PubChem CID86567505
Molecular FormulaC24H19ClFN5O2
Molecular Weight463.90 g/mol
Exact Mass463.12
IUPAC Name4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(2-fluoro-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]imidazol-6-one
SMILESCc1cc(N2C(=O)c3nc(-c4cccnc4F)n(C)c3C2c2ccc(Cl)cc2)cn(C)c1=O
InChIInChI=1S/C24H19ClFN5O2/c1-13-11-16(12-29(2)23(13)32)31-19(14-6-8-15(25)9-7-14)20-18(24(31)33)28-22(30(20)3)17-5-4-10-27-21(17)26/h4-12,19H,1-3H3
InChIKeyWKAWRKNMCTXBMF-UHFFFAOYSA-N
XLogP4.03
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.90
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(2-fluoro-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]imidazol-6-one?
The IUPAC name of 4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(2-fluoro-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]imidazol-6-one (CID 86567505) is 4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(2-fluoro-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]imidazol-6-one.
What is the SMILES notation for 4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(2-fluoro-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]imidazol-6-one?
The canonical SMILES for 4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(2-fluoro-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]imidazol-6-one is Cc1cc(N2C(=O)c3nc(-c4cccnc4F)n(C)c3C2c2ccc(Cl)cc2)cn(C)c1=O.
What is the InChIKey of 4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(2-fluoro-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]imidazol-6-one?
The InChIKey is WKAWRKNMCTXBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN5O2/c1-13-11-16(12-29(2)23(13)32)31-19(14-6-8-15(25)9-7-14)20-18(24(31)33)28-22(30(20)3)17-5-4-10-27-21(17)26/h4-12,19H,1-3H3.
What are the key properties of 4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(2-fluoro-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]imidazol-6-one?
4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(2-fluoro-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]imidazol-6-one has a molecular weight of 463.90 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(2-fluoro-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]imidazol-6-one is sourced from PubChem (CID 86567505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).