(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(2-methylpyrazol-3-yl)-methylsulfonylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid

C25H30FN5O6S — CID 24825307

IUPAC(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(2-methylpyrazol-3-yl)-methylsulfonylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nc(N(c2ccnn2C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C25H30FN5O6S/c1-15(2)23-20(10-9-18(32)13-19(33)14-22(34)35)24(16-5-7-17(26)8-6-16)29-25(28-23)31(38(4,36)37)21-11-12-27-30(21)3/h5-12,15,18-19,32-33H,13-14H2,1-4H3,(H,34,35)/b10-9+/t18-,19-/m1/s1
InChIKeyOSFSOCAXXXFKCI-BGGMYYEUSA-N
MW547.61 g/mol
LogP2.84
Rot. Bonds11

About (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(2-methylpyrazol-3-yl)-methylsulfonylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid

(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(2-methylpyrazol-3-yl)-methylsulfonylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 24825307) has the molecular formula C25H30FN5O6S and a molecular weight of 547.61 g/mol. Its IUPAC name is (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(2-methylpyrazol-3-yl)-methylsulfonylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(2-methylpyrazol-3-yl)-methylsulfonylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID24825307
Molecular FormulaC25H30FN5O6S
Molecular Weight547.61 g/mol
Exact Mass547.19
IUPAC Name(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(2-methylpyrazol-3-yl)-methylsulfonylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nc(N(c2ccnn2C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C25H30FN5O6S/c1-15(2)23-20(10-9-18(32)13-19(33)14-22(34)35)24(16-5-7-17(26)8-6-16)29-25(28-23)31(38(4,36)37)21-11-12-27-30(21)3/h5-12,15,18-19,32-33H,13-14H2,1-4H3,(H,34,35)/b10-9+/t18-,19-/m1/s1
InChIKeyOSFSOCAXXXFKCI-BGGMYYEUSA-N
XLogP2.84
TPSA158.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(2-methylpyrazol-3-yl)-methylsulfonylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(2-methylpyrazol-3-yl)-methylsulfonylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid (CID 24825307) is (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(2-methylpyrazol-3-yl)-methylsulfonylamino]-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-[(2-methylpyrazol-3-yl)-methylsulfonylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(2-methylpyrazol-3-yl)-methylsulfonylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)c1nc(N(c2ccnn2C)S(C)(=O)=O)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-[(2-methylpyrazol-3-yl)-methylsulfonylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is OSFSOCAXXXFKCI-BGGMYYEUSA-N. The full InChI is InChI=1S/C25H30FN5O6S/c1-15(2)23-20(10-9-18(32)13-19(33)14-22(34)35)24(16-5-7-17(26)8-6-16)29-25(28-23)31(38(4,36)37)21-11-12-27-30(21)3/h5-12,15,18-19,32-33H,13-14H2,1-4H3,(H,34,35)/b10-9+/t18-,19-/m1/s1.
What are the key properties of (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(2-methylpyrazol-3-yl)-methylsulfonylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?
(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(2-methylpyrazol-3-yl)-methylsulfonylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 547.61 g/mol, XLogP of 2.84, 11 rotatable bonds, 3 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-[(2-methylpyrazol-3-yl)-methylsulfonylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 24825307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).