(3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid

C25H32FN5O4 — CID 11518708

IUPAC(3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCNc1nccc(-c2nc(C(C)(C)C)n(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2-c2ccc(F)cc2)n1
InChIInChI=1S/C25H32FN5O4/c1-25(2,3)23-30-21(19-9-11-28-24(27-4)29-19)22(15-5-7-16(26)8-6-15)31(23)12-10-17(32)13-18(33)14-20(34)35/h5-9,11,17-18,32-33H,10,12-14H2,1-4H3,(H,34,35)(H,27,28,29)/t17-,18-/m1/s1
InChIKeyFALZKKZIPXEAEG-QZTJIDSGSA-N
MW485.56 g/mol
LogP3.46
Rot. Bonds10

About (3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid

(3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 11518708) has the molecular formula C25H32FN5O4 and a molecular weight of 485.56 g/mol. Its IUPAC name is (3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name(3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid
PubChem CID11518708
Molecular FormulaC25H32FN5O4
Molecular Weight485.56 g/mol
Exact Mass485.24
IUPAC Name(3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCNc1nccc(-c2nc(C(C)(C)C)n(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2-c2ccc(F)cc2)n1
InChIInChI=1S/C25H32FN5O4/c1-25(2,3)23-30-21(19-9-11-28-24(27-4)29-19)22(15-5-7-16(26)8-6-15)31(23)12-10-17(32)13-18(33)14-20(34)35/h5-9,11,17-18,32-33H,10,12-14H2,1-4H3,(H,34,35)(H,27,28,29)/t17-,18-/m1/s1
InChIKeyFALZKKZIPXEAEG-QZTJIDSGSA-N
XLogP3.46
TPSA133.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of (3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid (CID 11518708) is (3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for (3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for (3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid is CNc1nccc(-c2nc(C(C)(C)C)n(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2-c2ccc(F)cc2)n1.
What is the InChIKey of (3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is FALZKKZIPXEAEG-QZTJIDSGSA-N. The full InChI is InChI=1S/C25H32FN5O4/c1-25(2,3)23-30-21(19-9-11-28-24(27-4)29-19)22(15-5-7-16(26)8-6-15)31(23)12-10-17(32)13-18(33)14-20(34)35/h5-9,11,17-18,32-33H,10,12-14H2,1-4H3,(H,34,35)(H,27,28,29)/t17-,18-/m1/s1.
What are the key properties of (3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid?
(3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 485.56 g/mol, XLogP of 3.46, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 11518708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).