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

C23H27FN7NaO4 — CID 24860059

IUPACsodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl-(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
SMILESCC(C)c1nc(N(C)c2nnnn2C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIInChI=1S/C23H28FN7O4.Na/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)30(3)23-27-28-29-31(23)4;/h5-10,13,16-17,32-33H,11-12H2,1-4H3,(H,34,35);/q;+1/p-1/b10-9+;/t16-,17-;/m1./s1
InChIKeyNCWZRGGOCRVSAS-DHMAKVBVSA-M
MW507.50 g/mol
LogP-2.03
Rot. Bonds10

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

sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl-(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 24860059) has the molecular formula C23H27FN7NaO4 and a molecular weight of 507.50 g/mol. Its IUPAC name is sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl-(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namesodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl-(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
PubChem CID24860059
Molecular FormulaC23H27FN7NaO4
Molecular Weight507.50 g/mol
Exact Mass507.20
IUPAC Namesodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl-(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
SMILESCC(C)c1nc(N(C)c2nnnn2C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIInChI=1S/C23H28FN7O4.Na/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)30(3)23-27-28-29-31(23)4;/h5-10,13,16-17,32-33H,11-12H2,1-4H3,(H,34,35);/q;+1/p-1/b10-9+;/t16-,17-;/m1./s1
InChIKeyNCWZRGGOCRVSAS-DHMAKVBVSA-M
XLogP-2.03
TPSA153.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.50
LogP ≤ 5-2.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl-(1-methyltetrazol-5-yl)amino]-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-[4-(4-fluorophenyl)-2-[methyl-(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl-(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate (CID 24860059) is sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl-(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl-(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl-(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate is CC(C)c1nc(N(C)c2nnnn2C)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-[4-(4-fluorophenyl)-2-[methyl-(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is NCWZRGGOCRVSAS-DHMAKVBVSA-M. The full InChI is InChI=1S/C23H28FN7O4.Na/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)30(3)23-27-28-29-31(23)4;/h5-10,13,16-17,32-33H,11-12H2,1-4H3,(H,34,35);/q;+1/p-1/b10-9+;/t16-,17-;/m1./s1.
What are the key properties of sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl-(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate?
sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl-(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 507.50 g/mol, XLogP of -2.03, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl-(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 24860059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).