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

C29H32FN5O4 — CID 11620756

IUPAC(3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCC(C)c1nc(-c2ccnc(Nc3ccccc3)n2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C29H32FN5O4/c1-18(2)28-34-26(24-12-14-31-29(33-24)32-21-6-4-3-5-7-21)27(19-8-10-20(30)11-9-19)35(28)15-13-22(36)16-23(37)17-25(38)39/h3-12,14,18,22-23,36-37H,13,15-17H2,1-2H3,(H,38,39)(H,31,32,33)/t22-,23-/m1/s1
InChIKeyNLOINUNVCLPYSO-DHIUTWEWSA-N
MW533.60 g/mol
LogP4.99
Rot. Bonds12

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

(3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 11620756) has the molecular formula C29H32FN5O4 and a molecular weight of 533.60 g/mol. Its IUPAC name is (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name(3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
PubChem CID11620756
Molecular FormulaC29H32FN5O4
Molecular Weight533.60 g/mol
Exact Mass533.24
IUPAC Name(3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCC(C)c1nc(-c2ccnc(Nc3ccccc3)n2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C29H32FN5O4/c1-18(2)28-34-26(24-12-14-31-29(33-24)32-21-6-4-3-5-7-21)27(19-8-10-20(30)11-9-19)35(28)15-13-22(36)16-23(37)17-25(38)39/h3-12,14,18,22-23,36-37H,13,15-17H2,1-2H3,(H,38,39)(H,31,32,33)/t22-,23-/m1/s1
InChIKeyNLOINUNVCLPYSO-DHIUTWEWSA-N
XLogP4.99
TPSA133.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid (CID 11620756) is (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid is CC(C)c1nc(-c2ccnc(Nc3ccccc3)n2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.
What is the InChIKey of (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is NLOINUNVCLPYSO-DHIUTWEWSA-N. The full InChI is InChI=1S/C29H32FN5O4/c1-18(2)28-34-26(24-12-14-31-29(33-24)32-21-6-4-3-5-7-21)27(19-8-10-20(30)11-9-19)35(28)15-13-22(36)16-23(37)17-25(38)39/h3-12,14,18,22-23,36-37H,13,15-17H2,1-2H3,(H,38,39)(H,31,32,33)/t22-,23-/m1/s1.
What are the key properties of (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid?
(3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 533.60 g/mol, XLogP of 4.99, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 11620756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).