methyl (3R,5R)-7-[5-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate

C30H32F3N5O4 — CID 70971236

About methyl (3R,5R)-7-[5-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate

methyl (3R,5R)-7-[5-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 70971236) has the molecular formula C30H32F3N5O4 and a molecular weight of 583.61 g/mol. Its IUPAC name is methyl (3R,5R)-7-[5-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

• Compound Name: methyl (3R,5R)-7-[5-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate
• PubChem CID: 70971236
• Molecular Formula: C30H32F3N5O4
• Molecular Weight: 583.61 g/mol
• Exact Mass: 583.24
• IUPAC Name: methyl (3R,5R)-7-[5-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate
• SMILES: COC(=O)C[C@H](O)C[C@H](O)CCn1c(C(C)C)nc(-c2ccc(F)cc2)c1-c1ccnc(Nc2cc(F)cc(F)c2)n1
• InChI: InChI=1S/C30H32F3N5O4/c1-17(2)29-37-27(18-4-6-19(31)7-5-18)28(38(29)11-9-23(39)15-24(40)16-26(41)42-3)25-8-10-34-30(36-25)35-22-13-20(32)12-21(33)14-22/h4-8,10,12-14,17,23-24,39-40H,9,11,15-16H2,1-3H3,(H,34,35,36)/t23-,24-/m1/s1
• InChIKey: MWVWBCQWXTYLER-DNQXCXABSA-N
• XLogP: 5.36
• TPSA: 122.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.61
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5R)-7-[5-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate?

The IUPAC name of methyl (3R,5R)-7-[5-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate (CID 70971236) is methyl (3R,5R)-7-[5-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate.

What is the SMILES notation for methyl (3R,5R)-7-[5-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate?

The canonical SMILES for methyl (3R,5R)-7-[5-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate is COC(=O)C[C@H](O)C[C@H](O)CCn1c(C(C)C)nc(-c2ccc(F)cc2)c1-c1ccnc(Nc2cc(F)cc(F)c2)n1.

What is the InChIKey of methyl (3R,5R)-7-[5-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate?

The InChIKey is MWVWBCQWXTYLER-DNQXCXABSA-N. The full InChI is InChI=1S/C30H32F3N5O4/c1-17(2)29-37-27(18-4-6-19(31)7-5-18)28(38(29)11-9-23(39)15-24(40)16-26(41)42-3)25-8-10-34-30(36-25)35-22-13-20(32)12-21(33)14-22/h4-8,10,12-14,17,23-24,39-40H,9,11,15-16H2,1-3H3,(H,34,35,36)/t23-,24-/m1/s1.

What are the key properties of methyl (3R,5R)-7-[5-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate?

methyl (3R,5R)-7-[5-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 583.61 g/mol, XLogP of 5.36, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,5R)-7-[5-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 70971236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).