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

C27H24Cl2FN5O4 — CID 71678258

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

(4S)-5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-methoxypropan-2-yl]-4H-pyrrolo[3,4-d]imidazol-6-one (PubChem CID 71678258) has the molecular formula C27H24Cl2FN5O4 and a molecular weight of 572.42 g/mol. Its IUPAC name is (4S)-5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-methoxypropan-2-yl]-4H-pyrrolo[3,4-d]imidazol-6-one.

Molecular Properties

• Compound Name: (4S)-5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-methoxypropan-2-yl]-4H-pyrrolo[3,4-d]imidazol-6-one
• PubChem CID: 71678258
• Molecular Formula: C27H24Cl2FN5O4
• Molecular Weight: 572.42 g/mol
• Exact Mass: 571.12
• IUPAC Name: (4S)-5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-methoxypropan-2-yl]-4H-pyrrolo[3,4-d]imidazol-6-one
• SMILES: COC[C@@H](C)n1c(-c2cnc(OC)nc2OC)nc2c1[C@H](c1ccc(Cl)cc1)N(c1ccc(F)c(Cl)c1)C2=O
• InChI: InChI=1S/C27H24Cl2FN5O4/c1-14(13-37-2)34-23-21(32-24(34)18-12-31-27(39-4)33-25(18)38-3)26(36)35(17-9-10-20(30)19(29)11-17)22(23)15-5-7-16(28)8-6-15/h5-12,14,22H,13H2,1-4H3/t14-,22+/m1/s1
• InChIKey: DGLXELIGVRDJBG-PEBXRYMYSA-N
• XLogP: 5.76
• TPSA: 91.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.42
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (4S)-5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-methoxypropan-2-yl]-4H-pyrrolo[3,4-d]imidazol-6-one (CID 71678258) is (4S)-5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-methoxypropan-2-yl]-4H-pyrrolo[3,4-d]imidazol-6-one.

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

The canonical SMILES for (4S)-5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-methoxypropan-2-yl]-4H-pyrrolo[3,4-d]imidazol-6-one is COC[C@@H](C)n1c(-c2cnc(OC)nc2OC)nc2c1[C@H](c1ccc(Cl)cc1)N(c1ccc(F)c(Cl)c1)C2=O.

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

The InChIKey is DGLXELIGVRDJBG-PEBXRYMYSA-N. The full InChI is InChI=1S/C27H24Cl2FN5O4/c1-14(13-37-2)34-23-21(32-24(34)18-12-31-27(39-4)33-25(18)38-3)26(36)35(17-9-10-20(30)19(29)11-17)22(23)15-5-7-16(28)8-6-15/h5-12,14,22H,13H2,1-4H3/t14-,22+/m1/s1.

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

(4S)-5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-methoxypropan-2-yl]-4H-pyrrolo[3,4-d]imidazol-6-one has a molecular weight of 572.42 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-methoxypropan-2-yl]-4H-pyrrolo[3,4-d]imidazol-6-one is sourced from PubChem (CID 71678258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).