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

C29H25Cl2N5O2 — CID 86766923

IUPAC2-[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
SMILESCOc1cnc(CC#N)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cc(Cl)ccc1C)C2=O
InChIInChI=1S/C29H25Cl2N5O2/c1-16(2)35-27-25(34-28(35)22-14-21(11-12-32)33-15-24(22)38-4)29(37)36(23-13-20(31)8-5-17(23)3)26(27)18-6-9-19(30)10-7-18/h5-10,13-16,26H,11H2,1-4H3
InChIKeyDMPHYLLCQIYWRV-UHFFFAOYSA-N
MW546.46 g/mol
LogP6.97
Rot. Bonds6

About 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

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 (PubChem CID 86766923) has the molecular formula C29H25Cl2N5O2 and a molecular weight of 546.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID86766923
Molecular FormulaC29H25Cl2N5O2
Molecular Weight546.46 g/mol
Exact Mass545.14
IUPAC Name2-[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
SMILESCOc1cnc(CC#N)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cc(Cl)ccc1C)C2=O
InChIInChI=1S/C29H25Cl2N5O2/c1-16(2)35-27-25(34-28(35)22-14-21(11-12-32)33-15-24(22)38-4)29(37)36(23-13-20(31)8-5-17(23)3)26(27)18-6-9-19(30)10-7-18/h5-10,13-16,26H,11H2,1-4H3
InChIKeyDMPHYLLCQIYWRV-UHFFFAOYSA-N
XLogP6.97
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.46
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cnc(CC#N)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cc(Cl)ccc1C)C2=O.
What is the InChIKey of 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?
The InChIKey is DMPHYLLCQIYWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2N5O2/c1-16(2)35-27-25(34-28(35)22-14-21(11-12-32)33-15-24(22)38-4)29(37)36(23-13-20(31)8-5-17(23)3)26(27)18-6-9-19(30)10-7-18/h5-10,13-16,26H,11H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 546.46 g/mol, XLogP of 6.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86766923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).