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

C24H28FN5O4 — CID 24825309

IUPAC(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nc(Nc2ccn(C)n2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C24H28FN5O4/c1-14(2)22-19(9-8-17(31)12-18(32)13-21(33)34)23(15-4-6-16(25)7-5-15)28-24(27-22)26-20-10-11-30(3)29-20/h4-11,14,17-18,31-32H,12-13H2,1-3H3,(H,33,34)(H,26,27,28,29)/b9-8+/t17-,18-/m1/s1
InChIKeyWJKPEOOFIOXKEA-RKQNLGICSA-N
MW469.52 g/mol
LogP3.48
Rot. Bonds10

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

(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 24825309) has the molecular formula C24H28FN5O4 and a molecular weight of 469.52 g/mol. Its IUPAC name is (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(1-methylpyrazol-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-[(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID24825309
Molecular FormulaC24H28FN5O4
Molecular Weight469.52 g/mol
Exact Mass469.21
IUPAC Name(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nc(Nc2ccn(C)n2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C24H28FN5O4/c1-14(2)22-19(9-8-17(31)12-18(32)13-21(33)34)23(15-4-6-16(25)7-5-15)28-24(27-22)26-20-10-11-30(3)29-20/h4-11,14,17-18,31-32H,12-13H2,1-3H3,(H,33,34)(H,26,27,28,29)/b9-8+/t17-,18-/m1/s1
InChIKeyWJKPEOOFIOXKEA-RKQNLGICSA-N
XLogP3.48
TPSA133.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(1-methylpyrazol-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-[(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid (CID 24825309) is (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(1-methylpyrazol-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-[(1-methylpyrazol-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-[(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)c1nc(Nc2ccn(C)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-[(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is WJKPEOOFIOXKEA-RKQNLGICSA-N. The full InChI is InChI=1S/C24H28FN5O4/c1-14(2)22-19(9-8-17(31)12-18(32)13-21(33)34)23(15-4-6-16(25)7-5-15)28-24(27-22)26-20-10-11-30(3)29-20/h4-11,14,17-18,31-32H,12-13H2,1-3H3,(H,33,34)(H,26,27,28,29)/b9-8+/t17-,18-/m1/s1.
What are the key properties of (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?
(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 469.52 g/mol, XLogP of 3.48, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 24825309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).