(4S)-5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-hydroxypropan-2-yl]-4H-pyrrolo[3,4-d]imidazol-6-one

C26H22Cl2FN5O4 — CID 71678265

About (4S)-5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-hydroxypropan-2-yl]-4H-pyrrolo[3,4-d]imidazol-6-one

(4S)-5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-hydroxypropan-2-yl]-4H-pyrrolo[3,4-d]imidazol-6-one (PubChem CID 71678265) has the molecular formula C26H22Cl2FN5O4 and a molecular weight of 558.40 g/mol. Its IUPAC name is (4S)-5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-hydroxypropan-2-yl]-4H-pyrrolo[3,4-d]imidazol-6-one.

Molecular Properties

• Compound Name: (4S)-5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-hydroxypropan-2-yl]-4H-pyrrolo[3,4-d]imidazol-6-one
• PubChem CID: 71678265
• Molecular Formula: C26H22Cl2FN5O4
• Molecular Weight: 558.40 g/mol
• Exact Mass: 557.10
• IUPAC Name: (4S)-5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-hydroxypropan-2-yl]-4H-pyrrolo[3,4-d]imidazol-6-one
• SMILES: COc1ncc(-c2nc3c(n2[C@H](C)CO)[C@H](c2ccc(Cl)cc2)N(c2cccc(Cl)c2F)C3=O)c(OC)n1
• InChI: InChI=1S/C26H22Cl2FN5O4/c1-13(12-35)33-22-20(31-23(33)16-11-30-26(38-3)32-24(16)37-2)25(36)34(18-6-4-5-17(28)19(18)29)21(22)14-7-9-15(27)10-8-14/h4-11,13,21,35H,12H2,1-3H3/t13-,21+/m1/s1
• InChIKey: ZIVYGCBNCGFBLY-ASSNKEHSSA-N
• XLogP: 5.11
• TPSA: 102.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.40
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-hydroxypropan-2-yl]-4H-pyrrolo[3,4-d]imidazol-6-one?

The IUPAC name of (4S)-5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-hydroxypropan-2-yl]-4H-pyrrolo[3,4-d]imidazol-6-one (CID 71678265) is (4S)-5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-hydroxypropan-2-yl]-4H-pyrrolo[3,4-d]imidazol-6-one.

What is the SMILES notation for (4S)-5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-hydroxypropan-2-yl]-4H-pyrrolo[3,4-d]imidazol-6-one?

The canonical SMILES for (4S)-5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-hydroxypropan-2-yl]-4H-pyrrolo[3,4-d]imidazol-6-one is COc1ncc(-c2nc3c(n2[C@H](C)CO)[C@H](c2ccc(Cl)cc2)N(c2cccc(Cl)c2F)C3=O)c(OC)n1.

What is the InChIKey of (4S)-5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-hydroxypropan-2-yl]-4H-pyrrolo[3,4-d]imidazol-6-one?

The InChIKey is ZIVYGCBNCGFBLY-ASSNKEHSSA-N. The full InChI is InChI=1S/C26H22Cl2FN5O4/c1-13(12-35)33-22-20(31-23(33)16-11-30-26(38-3)32-24(16)37-2)25(36)34(18-6-4-5-17(28)19(18)29)21(22)14-7-9-15(27)10-8-14/h4-11,13,21,35H,12H2,1-3H3/t13-,21+/m1/s1.

What are the key properties of (4S)-5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-hydroxypropan-2-yl]-4H-pyrrolo[3,4-d]imidazol-6-one?

(4S)-5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-hydroxypropan-2-yl]-4H-pyrrolo[3,4-d]imidazol-6-one has a molecular weight of 558.40 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-hydroxypropan-2-yl]-4H-pyrrolo[3,4-d]imidazol-6-one is sourced from PubChem (CID 71678265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).