sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate

C23H24FN4NaO4 — CID 23695881

IUPACsodium (E,3R,5S)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate
SMILESCC(C)c1nn(-c2cnccn2)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIInChI=1S/C23H25FN4O4.Na/c1-14(2)22-19(8-7-17(29)11-18(30)12-21(31)32)23(15-3-5-16(24)6-4-15)28(27-22)20-13-25-9-10-26-20;/h3-10,13-14,17-18,29-30H,11-12H2,1-2H3,(H,31,32);/q;+1/p-1/b8-7+;/t17-,18-;/m1./s1
InChIKeyTVZACJNNVHKXCP-LFXPJKTASA-M
MW462.46 g/mol
LogP-1.14
Rot. Bonds9

About sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate

sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 23695881) has the molecular formula C23H24FN4NaO4 and a molecular weight of 462.46 g/mol. Its IUPAC name is sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namesodium (E,3R,5S)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate
PubChem CID23695881
Molecular FormulaC23H24FN4NaO4
Molecular Weight462.46 g/mol
Exact Mass462.17
IUPAC Namesodium (E,3R,5S)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate
SMILESCC(C)c1nn(-c2cnccn2)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIInChI=1S/C23H25FN4O4.Na/c1-14(2)22-19(8-7-17(29)11-18(30)12-21(31)32)23(15-3-5-16(24)6-4-15)28(27-22)20-13-25-9-10-26-20;/h3-10,13-14,17-18,29-30H,11-12H2,1-2H3,(H,31,32);/q;+1/p-1/b8-7+;/t17-,18-;/m1./s1
InChIKeyTVZACJNNVHKXCP-LFXPJKTASA-M
XLogP-1.14
TPSA124.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Bms-644950
CID 24809501
(3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[(1-methyl-1H-pyrazol-5-yl)amino]-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 24825305
(3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[methyl(1-methyl-1H-pyrazol-5-yl)amino]-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 24825306
(3R,5S,6E)-7-{4-(4-fluorophenyl)-6-(1-methylethyl)-2-[(1-methyl-1H-pyrazol-5-yl)(methylsulfonyl)amino]pyrimidin-5-yl}-3,5-dihydroxyhept-6-enoic acid
CID 24825307
(3R,5S,6E)-7-{2-[(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)amino]-4-(4-fluorophenyl)-6-(propan-2-yl)pyrimidin-5-yl}-3,5-dihydroxyhept-6-enoic acid
CID 24825308
(3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[(1-methyl-1H-pyrazol-3-yl)amino]-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 24825309
(3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[methyl(1-methyl-1H-pyrazol-3-yl)amino]-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 24825310
(3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[N-(1-methyl-1H-pyrazol-3-yl)methanesulfonamido]-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 24825311
sodium (3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[(1-methyl-1H-1,2,4-triazol-5-yl)amino]-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 24825316
Pmid8246233C28
CID 44347391
Pmid1992149C9
CID 14851316
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

Frequently Asked Questions

What is the IUPAC name of sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate (CID 23695881) is sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate is CC(C)c1nn(-c2cnccn2)c(-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-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is TVZACJNNVHKXCP-LFXPJKTASA-M. The full InChI is InChI=1S/C23H25FN4O4.Na/c1-14(2)22-19(8-7-17(29)11-18(30)12-21(31)32)23(15-3-5-16(24)6-4-15)28(27-22)20-13-25-9-10-26-20;/h3-10,13-14,17-18,29-30H,11-12H2,1-2H3,(H,31,32);/q;+1/p-1/b8-7+;/t17-,18-;/m1./s1.
What are the key properties of sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate?
sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 462.46 g/mol, XLogP of -1.14, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 23695881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).