[(2R)-2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone

C24H20ClN3O2 — CID 95816160

IUPAC[(2R)-2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
SMILESCc1cc2cc(C(=O)N3CCC[C@@H]3c3ccnc(-c4ccc(Cl)cc4)n3)ccc2o1
InChIInChI=1S/C24H20ClN3O2/c1-15-13-18-14-17(6-9-22(18)30-15)24(29)28-12-2-3-21(28)20-10-11-26-23(27-20)16-4-7-19(25)8-5-16/h4-11,13-14,21H,2-3,12H2,1H3/t21-/m1/s1
InChIKeyILFHETAKGCKZIB-OAQYLSRUSA-N
MW417.90 g/mol
LogP5.83
Rot. Bonds3

About [(2R)-2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone

[(2R)-2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone (PubChem CID 95816160) has the molecular formula C24H20ClN3O2 and a molecular weight of 417.90 g/mol. Its IUPAC name is [(2R)-2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone.

Molecular Properties

Compound Name[(2R)-2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
PubChem CID95816160
Molecular FormulaC24H20ClN3O2
Molecular Weight417.90 g/mol
Exact Mass417.12
IUPAC Name[(2R)-2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
SMILESCc1cc2cc(C(=O)N3CCC[C@@H]3c3ccnc(-c4ccc(Cl)cc4)n3)ccc2o1
InChIInChI=1S/C24H20ClN3O2/c1-15-13-18-14-17(6-9-22(18)30-15)24(29)28-12-2-3-21(28)20-10-11-26-23(27-20)16-4-7-19(25)8-5-16/h4-11,13-14,21H,2-3,12H2,1H3/t21-/m1/s1
InChIKeyILFHETAKGCKZIB-OAQYLSRUSA-N
XLogP5.83
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.90
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methyl-1-benzofuran-5-yl)-[(2S)-2-(6-methylpyrazin-2-yl)pyrrolidin-1-yl]methanone
CID 125007396
1-[[3-[(2S)-2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 129457476
[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 110253708
[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 95816109
[(2S)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 97149553
[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 95873622
[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 95873621
(4-benzyloxan-4-yl)-[2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
CID 155986592
1,3-benzodioxol-5-yl-[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methanone
CID 110103815
[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]methanone
CID 124954827
[(2S)-2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone
CID 124978558
(4-chlorophenyl)-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 4240880

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone?
The IUPAC name of [(2R)-2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone (CID 95816160) is [(2R)-2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone.
What is the SMILES notation for [(2R)-2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone?
The canonical SMILES for [(2R)-2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone is Cc1cc2cc(C(=O)N3CCC[C@@H]3c3ccnc(-c4ccc(Cl)cc4)n3)ccc2o1.
What is the InChIKey of [(2R)-2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone?
The InChIKey is ILFHETAKGCKZIB-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H20ClN3O2/c1-15-13-18-14-17(6-9-22(18)30-15)24(29)28-12-2-3-21(28)20-10-11-26-23(27-20)16-4-7-19(25)8-5-16/h4-11,13-14,21H,2-3,12H2,1H3/t21-/m1/s1.
What are the key properties of [(2R)-2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone?
[(2R)-2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone has a molecular weight of 417.90 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone is sourced from PubChem (CID 95816160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).