4-[(4S)-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

C27H22ClFN6O3 — CID 71678097

About 4-[(4S)-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

4-[(4S)-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 (PubChem CID 71678097) has the molecular formula C27H22ClFN6O3 and a molecular weight of 532.96 g/mol. Its IUPAC name is 4-[(4S)-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.

Molecular Properties

• Compound Name: 4-[(4S)-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
• PubChem CID: 71678097
• Molecular Formula: C27H22ClFN6O3
• Molecular Weight: 532.96 g/mol
• Exact Mass: 532.14
• IUPAC Name: 4-[(4S)-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
• SMILES: COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(C#N)cc2)N(c2cccc(Cl)c2F)C3=O)c(OC)n1
• InChI: InChI=1S/C27H22ClFN6O3/c1-14(2)34-23-21(32-24(34)17-13-31-27(38-4)33-25(17)37-3)26(36)35(19-7-5-6-18(28)20(19)29)22(23)16-10-8-15(12-30)9-11-16/h5-11,13-14,22H,1-4H3/t22-/m0/s1
• InChIKey: IQYWWOVGZNKRNH-QFIPXVFZSA-N
• XLogP: 5.35
• TPSA: 106.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.96
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-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?

The IUPAC name of 4-[(4S)-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 71678097) is 4-[(4S)-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.

What is the SMILES notation for 4-[(4S)-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?

The canonical SMILES for 4-[(4S)-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 is COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(C#N)cc2)N(c2cccc(Cl)c2F)C3=O)c(OC)n1.

What is the InChIKey of 4-[(4S)-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?

The InChIKey is IQYWWOVGZNKRNH-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H22ClFN6O3/c1-14(2)34-23-21(32-24(34)17-13-31-27(38-4)33-25(17)37-3)26(36)35(19-7-5-6-18(28)20(19)29)22(23)16-10-8-15(12-30)9-11-16/h5-11,13-14,22H,1-4H3/t22-/m0/s1.

What are the key properties of 4-[(4S)-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?

4-[(4S)-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 has a molecular weight of 532.96 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4S)-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 is sourced from PubChem (CID 71678097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).