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

C20H22FN2NaO4 — CID 23665085

IUPACsodium (E,3R,5S)-7-[2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-3,5-dihydroxyhept-6-enoate
SMILESO=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)CCCC2.[Na+]
InChIInChI=1S/C20H23FN2O4.Na/c21-13-5-7-14(8-6-13)23-19(17-3-1-2-4-18(17)22-23)10-9-15(24)11-16(25)12-20(26)27;/h5-10,15-16,24-25H,1-4,11-12H2,(H,26,27);/q;+1/p-1/b10-9+;/t15-,16-;/m1./s1
InChIKeyTXGPLLZKEPPMIH-QIARAQRVSA-M
MW396.39 g/mol
LogP-1.84
Rot. Bonds7

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

sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 23665085) has the molecular formula C20H22FN2NaO4 and a molecular weight of 396.39 g/mol. Its IUPAC name is sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namesodium (E,3R,5S)-7-[2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-3,5-dihydroxyhept-6-enoate
PubChem CID23665085
Molecular FormulaC20H22FN2NaO4
Molecular Weight396.39 g/mol
Exact Mass396.15
IUPAC Namesodium (E,3R,5S)-7-[2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-3,5-dihydroxyhept-6-enoate
SMILESO=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)CCCC2.[Na+]
InChIInChI=1S/C20H23FN2O4.Na/c21-13-5-7-14(8-6-13)23-19(17-3-1-2-4-18(17)22-23)10-9-15(24)11-16(25)12-20(26)27;/h5-10,15-16,24-25H,1-4,11-12H2,(H,26,27);/q;+1/p-1/b10-9+;/t15-,16-;/m1./s1
InChIKeyTXGPLLZKEPPMIH-QIARAQRVSA-M
XLogP-1.84
TPSA98.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 5-1.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-3,5-dihydroxyhept-6-enoate (CID 23665085) is sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-3,5-dihydroxyhept-6-enoate is O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)CCCC2.[Na+].
What is the InChIKey of sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is TXGPLLZKEPPMIH-QIARAQRVSA-M. The full InChI is InChI=1S/C20H23FN2O4.Na/c21-13-5-7-14(8-6-13)23-19(17-3-1-2-4-18(17)22-23)10-9-15(24)11-16(25)12-20(26)27;/h5-10,15-16,24-25H,1-4,11-12H2,(H,26,27);/q;+1/p-1/b10-9+;/t15-,16-;/m1./s1.
What are the key properties of sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-3,5-dihydroxyhept-6-enoate?
sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 396.39 g/mol, XLogP of -1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 23665085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).