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

C26H32FN2NaO4 — CID 23665083

IUPACsodium (E,3R,5S)-7-[7-cyclohexyl-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)C(C1CCCCC1)CCC2.[Na+]
InChIInChI=1S/C26H33FN2O4.Na/c27-18-9-11-19(12-10-18)29-24(14-13-20(30)15-21(31)16-25(32)33)23-8-4-7-22(26(23)28-29)17-5-2-1-3-6-17;/h9-14,17,20-22,30-31H,1-8,15-16H2,(H,32,33);/q;+1/p-1/b14-13+;/t20-,21-,22?;/m1./s1
InChIKeyIBSPPNJAHFIKNV-WSKRVYPCSA-M
MW478.54 g/mol
LogP0.28
Rot. Bonds8

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

sodium (E,3R,5S)-7-[7-cyclohexyl-2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 23665083) has the molecular formula C26H32FN2NaO4 and a molecular weight of 478.54 g/mol. Its IUPAC name is sodium (E,3R,5S)-7-[7-cyclohexyl-2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namesodium (E,3R,5S)-7-[7-cyclohexyl-2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-3,5-dihydroxyhept-6-enoate
PubChem CID23665083
Molecular FormulaC26H32FN2NaO4
Molecular Weight478.54 g/mol
Exact Mass478.22
IUPAC Namesodium (E,3R,5S)-7-[7-cyclohexyl-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)C(C1CCCCC1)CCC2.[Na+]
InChIInChI=1S/C26H33FN2O4.Na/c27-18-9-11-19(12-10-18)29-24(14-13-20(30)15-21(31)16-25(32)33)23-8-4-7-22(26(23)28-29)17-5-2-1-3-6-17;/h9-14,17,20-22,30-31H,1-8,15-16H2,(H,32,33);/q;+1/p-1/b14-13+;/t20-,21-,22?;/m1./s1
InChIKeyIBSPPNJAHFIKNV-WSKRVYPCSA-M
XLogP0.28
TPSA98.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 50.28
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-[7-cyclohexyl-2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of sodium (E,3R,5S)-7-[7-cyclohexyl-2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-3,5-dihydroxyhept-6-enoate (CID 23665083) is sodium (E,3R,5S)-7-[7-cyclohexyl-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-[7-cyclohexyl-2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for sodium (E,3R,5S)-7-[7-cyclohexyl-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)C(C1CCCCC1)CCC2.[Na+].
What is the InChIKey of sodium (E,3R,5S)-7-[7-cyclohexyl-2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is IBSPPNJAHFIKNV-WSKRVYPCSA-M. The full InChI is InChI=1S/C26H33FN2O4.Na/c27-18-9-11-19(12-10-18)29-24(14-13-20(30)15-21(31)16-25(32)33)23-8-4-7-22(26(23)28-29)17-5-2-1-3-6-17;/h9-14,17,20-22,30-31H,1-8,15-16H2,(H,32,33);/q;+1/p-1/b14-13+;/t20-,21-,22?;/m1./s1.
What are the key properties of sodium (E,3R,5S)-7-[7-cyclohexyl-2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-3,5-dihydroxyhept-6-enoate?
sodium (E,3R,5S)-7-[7-cyclohexyl-2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 478.54 g/mol, XLogP of 0.28, 8 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-[7-cyclohexyl-2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 23665083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).