(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(5-phenyl-1,2,4-thiadiazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid

C28H28FN5O4S — CID 24825301

IUPAC(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(5-phenyl-1,2,4-thiadiazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nc(Nc2nsc(-c3ccccc3)n2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C28H28FN5O4S/c1-16(2)24-22(13-12-20(35)14-21(36)15-23(37)38)25(17-8-10-19(29)11-9-17)31-27(30-24)33-28-32-26(39-34-28)18-6-4-3-5-7-18/h3-13,16,20-21,35-36H,14-15H2,1-2H3,(H,37,38)(H,30,31,33,34)/b13-12+/t20-,21-/m1/s1
InChIKeyMHPTUGAUOGKAGG-DDVDASKDSA-N
MW549.63 g/mol
LogP5.27
Rot. Bonds11

About (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(5-phenyl-1,2,4-thiadiazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid

(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(5-phenyl-1,2,4-thiadiazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 24825301) has the molecular formula C28H28FN5O4S and a molecular weight of 549.63 g/mol. Its IUPAC name is (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(5-phenyl-1,2,4-thiadiazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(5-phenyl-1,2,4-thiadiazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID24825301
Molecular FormulaC28H28FN5O4S
Molecular Weight549.63 g/mol
Exact Mass549.18
IUPAC Name(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(5-phenyl-1,2,4-thiadiazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nc(Nc2nsc(-c3ccccc3)n2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C28H28FN5O4S/c1-16(2)24-22(13-12-20(35)14-21(36)15-23(37)38)25(17-8-10-19(29)11-9-17)31-27(30-24)33-28-32-26(39-34-28)18-6-4-3-5-7-18/h3-13,16,20-21,35-36H,14-15H2,1-2H3,(H,37,38)(H,30,31,33,34)/b13-12+/t20-,21-/m1/s1
InChIKeyMHPTUGAUOGKAGG-DDVDASKDSA-N
XLogP5.27
TPSA141.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.63
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(5-phenyl-1,2,4-thiadiazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(5-phenyl-1,2,4-thiadiazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(5-phenyl-1,2,4-thiadiazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid (CID 24825301) is (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(5-phenyl-1,2,4-thiadiazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(5-phenyl-1,2,4-thiadiazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(5-phenyl-1,2,4-thiadiazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)c1nc(Nc2nsc(-c3ccccc3)n2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O.
What is the InChIKey of (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(5-phenyl-1,2,4-thiadiazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is MHPTUGAUOGKAGG-DDVDASKDSA-N. The full InChI is InChI=1S/C28H28FN5O4S/c1-16(2)24-22(13-12-20(35)14-21(36)15-23(37)38)25(17-8-10-19(29)11-9-17)31-27(30-24)33-28-32-26(39-34-28)18-6-4-3-5-7-18/h3-13,16,20-21,35-36H,14-15H2,1-2H3,(H,37,38)(H,30,31,33,34)/b13-12+/t20-,21-/m1/s1.
What are the key properties of (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(5-phenyl-1,2,4-thiadiazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?
(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(5-phenyl-1,2,4-thiadiazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 549.63 g/mol, XLogP of 5.27, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(5-phenyl-1,2,4-thiadiazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 24825301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).