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

C23H27FN6O4 — CID 24825316

IUPAC(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nc(Nc2ncnn2C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C23H27FN6O4/c1-13(2)20-18(9-8-16(31)10-17(32)11-19(33)34)21(14-4-6-15(24)7-5-14)28-22(27-20)29-23-25-12-26-30(23)3/h4-9,12-13,16-17,31-32H,10-11H2,1-3H3,(H,33,34)(H,25,26,27,28,29)/b9-8+/t16-,17-/m1/s1
InChIKeyNZKSPBPEBDVMFK-PIIXRYACSA-N
MW470.51 g/mol
LogP2.88
Rot. Bonds10

About (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(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-[(2-methyl-1,2,4-triazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 24825316) has the molecular formula C23H27FN6O4 and a molecular weight of 470.51 g/mol. Its IUPAC name is (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(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-[(2-methyl-1,2,4-triazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID24825316
Molecular FormulaC23H27FN6O4
Molecular Weight470.51 g/mol
Exact Mass470.21
IUPAC Name(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nc(Nc2ncnn2C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C23H27FN6O4/c1-13(2)20-18(9-8-16(31)10-17(32)11-19(33)34)21(14-4-6-15(24)7-5-14)28-22(27-20)29-23-25-12-26-30(23)3/h4-9,12-13,16-17,31-32H,10-11H2,1-3H3,(H,33,34)(H,25,26,27,28,29)/b9-8+/t16-,17-/m1/s1
InChIKeyNZKSPBPEBDVMFK-PIIXRYACSA-N
XLogP2.88
TPSA146.28 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(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-[(2-methyl-1,2,4-triazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid (CID 24825316) is (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(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-[(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-[(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(Nc2ncnn2C)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-methyl-1,2,4-triazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is NZKSPBPEBDVMFK-PIIXRYACSA-N. The full InChI is InChI=1S/C23H27FN6O4/c1-13(2)20-18(9-8-16(31)10-17(32)11-19(33)34)21(14-4-6-15(24)7-5-14)28-22(27-20)29-23-25-12-26-30(23)3/h4-9,12-13,16-17,31-32H,10-11H2,1-3H3,(H,33,34)(H,25,26,27,28,29)/b9-8+/t16-,17-/m1/s1.
What are the key properties of (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(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-[(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 470.51 g/mol, XLogP of 2.88, 10 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-[(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 24825316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).