4-[(4S)-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

C30H25ClN6O2 — CID 86767016

IUPAC4-[(4S)-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
SMILESCOc1cnc(CC#N)cc1-c1nc2c(n1C(C)C)[C@H](c1ccc(C#N)cc1)N(c1cc(Cl)ccc1C)C2=O
InChIInChI=1S/C30H25ClN6O2/c1-17(2)36-28-26(35-29(36)23-14-22(11-12-32)34-16-25(23)39-4)30(38)37(24-13-21(31)10-5-18(24)3)27(28)20-8-6-19(15-33)7-9-20/h5-10,13-14,16-17,27H,11H2,1-4H3/t27-/m0/s1
InChIKeyACEGVIRLYYSHCR-MHZLTWQESA-N
MW537.02 g/mol
LogP6.18
Rot. Bonds6

About 4-[(4S)-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

4-[(4S)-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 (PubChem CID 86767016) has the molecular formula C30H25ClN6O2 and a molecular weight of 537.02 g/mol. Its IUPAC name is 4-[(4S)-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.

Molecular Properties

Compound Name4-[(4S)-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
PubChem CID86767016
Molecular FormulaC30H25ClN6O2
Molecular Weight537.02 g/mol
Exact Mass536.17
IUPAC Name4-[(4S)-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
SMILESCOc1cnc(CC#N)cc1-c1nc2c(n1C(C)C)[C@H](c1ccc(C#N)cc1)N(c1cc(Cl)ccc1C)C2=O
InChIInChI=1S/C30H25ClN6O2/c1-17(2)36-28-26(35-29(36)23-14-22(11-12-32)34-16-25(23)39-4)30(38)37(24-13-21(31)10-5-18(24)3)27(28)20-8-6-19(15-33)7-9-20/h5-10,13-14,16-17,27H,11H2,1-4H3/t27-/m0/s1
InChIKeyACEGVIRLYYSHCR-MHZLTWQESA-N
XLogP6.18
TPSA107.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.02
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[(4S)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-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?
The IUPAC name of 4-[(4S)-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 86767016) is 4-[(4S)-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.
What is the SMILES notation for 4-[(4S)-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?
The canonical SMILES for 4-[(4S)-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 is COc1cnc(CC#N)cc1-c1nc2c(n1C(C)C)[C@H](c1ccc(C#N)cc1)N(c1cc(Cl)ccc1C)C2=O.
What is the InChIKey of 4-[(4S)-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?
The InChIKey is ACEGVIRLYYSHCR-MHZLTWQESA-N. The full InChI is InChI=1S/C30H25ClN6O2/c1-17(2)36-28-26(35-29(36)23-14-22(11-12-32)34-16-25(23)39-4)30(38)37(24-13-21(31)10-5-18(24)3)27(28)20-8-6-19(15-33)7-9-20/h5-10,13-14,16-17,27H,11H2,1-4H3/t27-/m0/s1.
What are the key properties of 4-[(4S)-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?
4-[(4S)-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 has a molecular weight of 537.02 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-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 is sourced from PubChem (CID 86767016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).