(3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid

C29H30FN5O5 — CID 11620906

About (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid

(3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 11620906) has the molecular formula C29H30FN5O5 and a molecular weight of 547.59 g/mol. Its IUPAC name is (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

• Compound Name: (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid
• PubChem CID: 11620906
• Molecular Formula: C29H30FN5O5
• Molecular Weight: 547.59 g/mol
• Exact Mass: 547.22
• IUPAC Name: (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid
• SMILES: O=C(O)C[C@H](O)C[C@H](O)CCn1c(C2(O)CC2)nc(-c2ccnc(Nc3ccccc3)n2)c1-c1ccc(F)cc1
• InChI: InChI=1S/C29H30FN5O5/c30-19-8-6-18(7-9-19)26-25(23-10-14-31-28(33-23)32-20-4-2-1-3-5-20)34-27(29(40)12-13-29)35(26)15-11-21(36)16-22(37)17-24(38)39/h1-10,14,21-22,36-37,40H,11-13,15-17H2,(H,38,39)(H,31,32,33)/t21-,22-/m1/s1
• InChIKey: OOOTZKCLUAKLRN-FGZHOGPDSA-N
• XLogP: 3.85
• TPSA: 153.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.59
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid?

The IUPAC name of (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid (CID 11620906) is (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid.

What is the SMILES notation for (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid?

The canonical SMILES for (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid is O=C(O)C[C@H](O)C[C@H](O)CCn1c(C2(O)CC2)nc(-c2ccnc(Nc3ccccc3)n2)c1-c1ccc(F)cc1.

What is the InChIKey of (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid?

The InChIKey is OOOTZKCLUAKLRN-FGZHOGPDSA-N. The full InChI is InChI=1S/C29H30FN5O5/c30-19-8-6-18(7-9-19)26-25(23-10-14-31-28(33-23)32-20-4-2-1-3-5-20)34-27(29(40)12-13-29)35(26)15-11-21(36)16-22(37)17-24(38)39/h1-10,14,21-22,36-37,40H,11-13,15-17H2,(H,38,39)(H,31,32,33)/t21-,22-/m1/s1.

What are the key properties of (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid?

(3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 547.59 g/mol, XLogP of 3.85, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 11620906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).