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

C32H30FN5O4 — CID 11505083

IUPAC(3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
SMILESO=C(O)C[C@H](O)C[C@H](O)CCn1c(-c2ccccc2)nc(-c2ccnc(Nc3ccccc3)n2)c1-c1ccc(F)cc1
InChIInChI=1S/C32H30FN5O4/c33-23-13-11-21(12-14-23)30-29(27-15-17-34-32(36-27)35-24-9-5-2-6-10-24)37-31(22-7-3-1-4-8-22)38(30)18-16-25(39)19-26(40)20-28(41)42/h1-15,17,25-26,39-40H,16,18-20H2,(H,41,42)(H,34,35,36)/t25-,26-/m1/s1
InChIKeyNRSREUKUYNZIGF-CLJLJLNGSA-N
MW567.62 g/mol
LogP5.53
Rot. Bonds12

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

(3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 11505083) has the molecular formula C32H30FN5O4 and a molecular weight of 567.62 g/mol. Its IUPAC name is (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name(3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
PubChem CID11505083
Molecular FormulaC32H30FN5O4
Molecular Weight567.62 g/mol
Exact Mass567.23
IUPAC Name(3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
SMILESO=C(O)C[C@H](O)C[C@H](O)CCn1c(-c2ccccc2)nc(-c2ccnc(Nc3ccccc3)n2)c1-c1ccc(F)cc1
InChIInChI=1S/C32H30FN5O4/c33-23-13-11-21(12-14-23)30-29(27-15-17-34-32(36-27)35-24-9-5-2-6-10-24)37-31(22-7-3-1-4-8-22)38(30)18-16-25(39)19-26(40)20-28(41)42/h1-15,17,25-26,39-40H,16,18-20H2,(H,41,42)(H,34,35,36)/t25-,26-/m1/s1
InChIKeyNRSREUKUYNZIGF-CLJLJLNGSA-N
XLogP5.53
TPSA133.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.62
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

Pmid8246233C28
CID 44347391
sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-2-propan-2-yl-4-pyridin-3-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoate
CID 44347390
4-[4-(4-Fluoro-phenyl)-5-(2-phenylamino-pyrimidin-4-yl)-imidazol-1-yl]-cyclohexanol
CID 10094158
sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-4-[3-(methylamino)phenyl]-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoate
CID 44347350
(E)-(3R,5S)-7-[5-(4-Fluoro-phenyl)-2-isopropyl-4-pyridin-3-yl-imidazol-1-yl]-3,5-dihydroxy-hept-6-enoic acid anion
CID 44392528
sodium (3R,5R)-7-[5-(4-fluorophenyl)-4-pyridin-3-yl-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
CID 23712496
sodium (3R,5R)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate
CID 23712520
(E,3R,5S)-7-[5-(4-fluorophenyl)-4-[3-(methylamino)phenyl]-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
CID 44347351
sodium (3R,5R)-7-[4-(4-fluorophenyl)-5-pyridin-3-yl-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
CID 23712518
(3R,5R)-7-[5-(4-fluorophenyl)-2-(phenylcarbamoyl)-3-propylimidazol-4-yl]-3,5-dihydroxyheptanoic acid
CID 11352169
(3R,5R)-7-[5-(4-fluorophenyl)-3-propan-2-yl-2-(pyridin-3-ylmethylcarbamoyl)imidazol-4-yl]-3,5-dihydroxyheptanoic acid
CID 11375438
(3R,5R)-7-[3-(4-fluorophenyl)-5-[(4-methylpyrimidin-2-yl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid
CID 11410578

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]-3,5-dihydroxyheptanoic acid (CID 11505083) is (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]-3,5-dihydroxyheptanoic acid is O=C(O)C[C@H](O)C[C@H](O)CCn1c(-c2ccccc2)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-phenylimidazol-1-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is NRSREUKUYNZIGF-CLJLJLNGSA-N. The full InChI is InChI=1S/C32H30FN5O4/c33-23-13-11-21(12-14-23)30-29(27-15-17-34-32(36-27)35-24-9-5-2-6-10-24)37-31(22-7-3-1-4-8-22)38(30)18-16-25(39)19-26(40)20-28(41)42/h1-15,17,25-26,39-40H,16,18-20H2,(H,41,42)(H,34,35,36)/t25-,26-/m1/s1.
What are the key properties of (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]-3,5-dihydroxyheptanoic acid?
(3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 567.62 g/mol, XLogP of 5.53, 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-phenylimidazol-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 11505083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).