(3S,5R)-7-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid

C29H30FN5O4 — CID 68917829

About (3S,5R)-7-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid

(3S,5R)-7-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 68917829) has the molecular formula C29H30FN5O4 and a molecular weight of 531.59 g/mol. Its IUPAC name is (3S,5R)-7-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

• Compound Name: (3S,5R)-7-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
• PubChem CID: 68917829
• Molecular Formula: C29H30FN5O4
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.23
• IUPAC Name: (3S,5R)-7-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
• SMILES: CC(C)c1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)n2)n1C=C[C@H](O)C[C@H](O)CC(=O)O
• InChI: InChI=1S/C29H30FN5O4/c1-18(2)28-34-26(19-8-10-20(30)11-9-19)27(35(28)15-13-22(36)16-23(37)17-25(38)39)24-12-14-31-29(33-24)32-21-6-4-3-5-7-21/h3-15,18,22-23,36-37H,16-17H2,1-2H3,(H,38,39)(H,31,32,33)/t22-,23-/m0/s1
• InChIKey: BWFFKRLMXCJQPW-GOTSBHOMSA-N
• XLogP: 5.07
• TPSA: 133.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.59
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-7-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid?

The IUPAC name of (3S,5R)-7-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid (CID 68917829) is (3S,5R)-7-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid.

What is the SMILES notation for (3S,5R)-7-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid?

The canonical SMILES for (3S,5R)-7-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)c1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)n2)n1C=C[C@H](O)C[C@H](O)CC(=O)O.

What is the InChIKey of (3S,5R)-7-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid?

The InChIKey is BWFFKRLMXCJQPW-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H30FN5O4/c1-18(2)28-34-26(19-8-10-20(30)11-9-19)27(35(28)15-13-22(36)16-23(37)17-25(38)39)24-12-14-31-29(33-24)32-21-6-4-3-5-7-21/h3-15,18,22-23,36-37H,16-17H2,1-2H3,(H,38,39)(H,31,32,33)/t22-,23-/m0/s1.

What are the key properties of (3S,5R)-7-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid?

(3S,5R)-7-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 531.59 g/mol, XLogP of 5.07, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-7-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 68917829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).