3-[5-(3-chlorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxybenzonitrile

C28H22Cl2N4O2 — CID 86766986

IUPAC3-[5-(3-chlorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1)C2=O
InChIInChI=1S/C28H22Cl2N4O2/c1-16(2)33-26-24(32-27(33)22-13-17(15-31)7-12-23(22)36-3)28(35)34(21-6-4-5-20(30)14-21)25(26)18-8-10-19(29)11-9-18/h4-14,16,25H,1-3H3
InChIKeyXPYVAUXJPWVVFW-UHFFFAOYSA-N
MW517.42 g/mol
LogP7.07
Rot. Bonds5

About 3-[5-(3-chlorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxybenzonitrile

3-[5-(3-chlorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxybenzonitrile (PubChem CID 86766986) has the molecular formula C28H22Cl2N4O2 and a molecular weight of 517.42 g/mol. Its IUPAC name is 3-[5-(3-chlorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[5-(3-chlorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxybenzonitrile
PubChem CID86766986
Molecular FormulaC28H22Cl2N4O2
Molecular Weight517.42 g/mol
Exact Mass516.11
IUPAC Name3-[5-(3-chlorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1)C2=O
InChIInChI=1S/C28H22Cl2N4O2/c1-16(2)33-26-24(32-27(33)22-13-17(15-31)7-12-23(22)36-3)28(35)34(21-6-4-5-20(30)14-21)25(26)18-8-10-19(29)11-9-18/h4-14,16,25H,1-3H3
InChIKeyXPYVAUXJPWVVFW-UHFFFAOYSA-N
XLogP7.07
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.42
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-3-methoxybenzonitrile
CID 86766865
4-[(4R)-5-(5-chloro-2-methylphenyl)-2-[2-(cyanomethyl)-5-methoxy-4-pyridinyl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile
CID 86767017
2-[4-[5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-2-pyridinyl]acetonitrile
CID 86766923
4-(4-chloro-2-methylphenyl)-5-(3-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86766987
4-[5-(3-chloro-2-fluorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile
CID 71678096
5-(1,3-benzothiazol-6-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 139500197
(4R)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 71679278
4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(4-methoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 71678261
4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(1,5-dimethyl-2-oxo-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86767050
(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-2-(2-methoxy-6-oxo-1H-pyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 137137008
4-(4-chlorophenyl)-5-(3,7-dimethylbenzotriazol-5-yl)-2-(2-methoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86567123
5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chlorophenyl)-2-(2-methoxy-6-oxo-1H-pyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 137301305

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-chlorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxybenzonitrile?
The IUPAC name of 3-[5-(3-chlorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxybenzonitrile (CID 86766986) is 3-[5-(3-chlorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[5-(3-chlorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxybenzonitrile?
The canonical SMILES for 3-[5-(3-chlorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxybenzonitrile is COc1ccc(C#N)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1)C2=O.
What is the InChIKey of 3-[5-(3-chlorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxybenzonitrile?
The InChIKey is XPYVAUXJPWVVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N4O2/c1-16(2)33-26-24(32-27(33)22-13-17(15-31)7-12-23(22)36-3)28(35)34(21-6-4-5-20(30)14-21)25(26)18-8-10-19(29)11-9-18/h4-14,16,25H,1-3H3.
What are the key properties of 3-[5-(3-chlorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxybenzonitrile?
3-[5-(3-chlorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxybenzonitrile has a molecular weight of 517.42 g/mol, XLogP of 7.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-chlorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxybenzonitrile is sourced from PubChem (CID 86766986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).