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

C23H28FN7O6S — CID 24825314

IUPAC(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methylsulfonyl-(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nc(N(c2nnnn2C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C23H28FN7O6S/c1-13(2)20-18(10-9-16(32)11-17(33)12-19(34)35)21(14-5-7-15(24)8-6-14)26-22(25-20)31(38(4,36)37)23-27-28-29-30(23)3/h5-10,13,16-17,32-33H,11-12H2,1-4H3,(H,34,35)/b10-9+/t16-,17-/m1/s1
InChIKeyUJHJIOUQRVUYNN-VEUZHWNKSA-N
MW549.59 g/mol
LogP1.63
Rot. Bonds11

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

(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methylsulfonyl-(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 24825314) has the molecular formula C23H28FN7O6S and a molecular weight of 549.59 g/mol. Its IUPAC name is (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methylsulfonyl-(1-methyltetrazol-5-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-[methylsulfonyl-(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID24825314
Molecular FormulaC23H28FN7O6S
Molecular Weight549.59 g/mol
Exact Mass549.18
IUPAC Name(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methylsulfonyl-(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nc(N(c2nnnn2C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C23H28FN7O6S/c1-13(2)20-18(10-9-16(32)11-17(33)12-19(34)35)21(14-5-7-15(24)8-6-14)26-22(25-20)31(38(4,36)37)23-27-28-29-30(23)3/h5-10,13,16-17,32-33H,11-12H2,1-4H3,(H,34,35)/b10-9+/t16-,17-/m1/s1
InChIKeyUJHJIOUQRVUYNN-VEUZHWNKSA-N
XLogP1.63
TPSA184.52 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.59
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methylsulfonyl-(1-methyltetrazol-5-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-[methylsulfonyl-(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid (CID 24825314) is (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methylsulfonyl-(1-methyltetrazol-5-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-[methylsulfonyl-(1-methyltetrazol-5-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-[methylsulfonyl-(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)c1nc(N(c2nnnn2C)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-[methylsulfonyl-(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is UJHJIOUQRVUYNN-VEUZHWNKSA-N. The full InChI is InChI=1S/C23H28FN7O6S/c1-13(2)20-18(10-9-16(32)11-17(33)12-19(34)35)21(14-5-7-15(24)8-6-14)26-22(25-20)31(38(4,36)37)23-27-28-29-30(23)3/h5-10,13,16-17,32-33H,11-12H2,1-4H3,(H,34,35)/b10-9+/t16-,17-/m1/s1.
What are the key properties of (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methylsulfonyl-(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?
(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methylsulfonyl-(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 549.59 g/mol, XLogP of 1.63, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methylsulfonyl-(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 24825314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).