sodium (E,3R,5S)-7-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate

C28H35FN5NaO4 — CID 24859651

IUPACsodium (E,3R,5S)-7-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
SMILESCC(C)c1nc(Nc2cc(C(C)(C)C)nn2C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIInChI=1S/C28H36FN5O4.Na/c1-16(2)25-21(12-11-19(35)13-20(36)14-24(37)38)26(17-7-9-18(29)10-8-17)32-27(31-25)30-23-15-22(28(3,4)5)33-34(23)6;/h7-12,15-16,19-20,35-36H,13-14H2,1-6H3,(H,37,38)(H,30,31,32);/q;+1/p-1/b12-11+;/t19-,20-;/m1./s1
InChIKeyTZCSCGOSJRDLTA-ANNPTLPBSA-M
MW547.61 g/mol
LogP0.45
Rot. Bonds10

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

sodium (E,3R,5S)-7-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 24859651) has the molecular formula C28H35FN5NaO4 and a molecular weight of 547.61 g/mol. Its IUPAC name is sodium (E,3R,5S)-7-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namesodium (E,3R,5S)-7-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
PubChem CID24859651
Molecular FormulaC28H35FN5NaO4
Molecular Weight547.61 g/mol
Exact Mass547.26
IUPAC Namesodium (E,3R,5S)-7-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
SMILESCC(C)c1nc(Nc2cc(C(C)(C)C)nn2C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIInChI=1S/C28H36FN5O4.Na/c1-16(2)25-21(12-11-19(35)13-20(36)14-24(37)38)26(17-7-9-18(29)10-8-17)32-27(31-25)30-23-15-22(28(3,4)5)33-34(23)6;/h7-12,15-16,19-20,35-36H,13-14H2,1-6H3,(H,37,38)(H,30,31,32);/q;+1/p-1/b12-11+;/t19-,20-;/m1./s1
InChIKeyTZCSCGOSJRDLTA-ANNPTLPBSA-M
XLogP0.45
TPSA136.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze sodium (E,3R,5S)-7-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (E,3R,5S)-7-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of sodium (E,3R,5S)-7-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate (CID 24859651) is sodium (E,3R,5S)-7-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for sodium (E,3R,5S)-7-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for sodium (E,3R,5S)-7-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate is CC(C)c1nc(Nc2cc(C(C)(C)C)nn2C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+].
What is the InChIKey of sodium (E,3R,5S)-7-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is TZCSCGOSJRDLTA-ANNPTLPBSA-M. The full InChI is InChI=1S/C28H36FN5O4.Na/c1-16(2)25-21(12-11-19(35)13-20(36)14-24(37)38)26(17-7-9-18(29)10-8-17)32-27(31-25)30-23-15-22(28(3,4)5)33-34(23)6;/h7-12,15-16,19-20,35-36H,13-14H2,1-6H3,(H,37,38)(H,30,31,32);/q;+1/p-1/b12-11+;/t19-,20-;/m1./s1.
What are the key properties of sodium (E,3R,5S)-7-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate?
sodium (E,3R,5S)-7-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 547.61 g/mol, XLogP of 0.45, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E,3R,5S)-7-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 24859651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).