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

C24H29FN6O6S — CID 24825317

IUPAC(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methylsulfonyl-(2-methyl-1,2,4-triazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nc(N(c2ncnn2C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C24H29FN6O6S/c1-14(2)21-19(10-9-17(32)11-18(33)12-20(34)35)22(15-5-7-16(25)8-6-15)29-23(28-21)31(38(4,36)37)24-26-13-27-30(24)3/h5-10,13-14,17-18,32-33H,11-12H2,1-4H3,(H,34,35)/b10-9+/t17-,18-/m1/s1
InChIKeyXDXJFEXLMAVNBO-AQRBRUGDSA-N
MW548.60 g/mol
LogP2.23
Rot. Bonds11

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

(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methylsulfonyl-(2-methyl-1,2,4-triazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 24825317) has the molecular formula C24H29FN6O6S and a molecular weight of 548.60 g/mol. Its IUPAC name is (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methylsulfonyl-(2-methyl-1,2,4-triazol-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-[methylsulfonyl-(2-methyl-1,2,4-triazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID24825317
Molecular FormulaC24H29FN6O6S
Molecular Weight548.60 g/mol
Exact Mass548.19
IUPAC Name(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methylsulfonyl-(2-methyl-1,2,4-triazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nc(N(c2ncnn2C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C24H29FN6O6S/c1-14(2)21-19(10-9-17(32)11-18(33)12-20(34)35)22(15-5-7-16(25)8-6-15)29-23(28-21)31(38(4,36)37)24-26-13-27-30(24)3/h5-10,13-14,17-18,32-33H,11-12H2,1-4H3,(H,34,35)/b10-9+/t17-,18-/m1/s1
InChIKeyXDXJFEXLMAVNBO-AQRBRUGDSA-N
XLogP2.23
TPSA171.63 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.60
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methylsulfonyl-(2-methyl-1,2,4-triazol-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-[methylsulfonyl-(2-methyl-1,2,4-triazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid (CID 24825317) is (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methylsulfonyl-(2-methyl-1,2,4-triazol-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-[methylsulfonyl-(2-methyl-1,2,4-triazol-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-[methylsulfonyl-(2-methyl-1,2,4-triazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)c1nc(N(c2ncnn2C)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-(2-methyl-1,2,4-triazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is XDXJFEXLMAVNBO-AQRBRUGDSA-N. The full InChI is InChI=1S/C24H29FN6O6S/c1-14(2)21-19(10-9-17(32)11-18(33)12-20(34)35)22(15-5-7-16(25)8-6-15)29-23(28-21)31(38(4,36)37)24-26-13-27-30(24)3/h5-10,13-14,17-18,32-33H,11-12H2,1-4H3,(H,34,35)/b10-9+/t17-,18-/m1/s1.
What are the key properties of (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methylsulfonyl-(2-methyl-1,2,4-triazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?
(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methylsulfonyl-(2-methyl-1,2,4-triazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 548.60 g/mol, XLogP of 2.23, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methylsulfonyl-(2-methyl-1,2,4-triazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 24825317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).