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

C21H24FN2NaO4 — CID 23665088

IUPACsodium (E,3R,5S)-7-[2-(4-fluorophenyl)-7-methyl-4,5,6,7-tetrahydroindazol-3-yl]-3,5-dihydroxyhept-6-enoate
SMILESCC1CCCc2c1nn(-c1ccc(F)cc1)c2/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIInChI=1S/C21H25FN2O4.Na/c1-13-3-2-4-18-19(10-9-16(25)11-17(26)12-20(27)28)24(23-21(13)18)15-7-5-14(22)6-8-15;/h5-10,13,16-17,25-26H,2-4,11-12H2,1H3,(H,27,28);/q;+1/p-1/b10-9+;/t13?,16-,17-;/m1./s1
InChIKeyILCRKQUEFJBZOU-QRYQHUSVSA-M
MW410.42 g/mol
LogP-1.28
Rot. Bonds7

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

sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-7-methyl-4,5,6,7-tetrahydroindazol-3-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 23665088) has the molecular formula C21H24FN2NaO4 and a molecular weight of 410.42 g/mol. Its IUPAC name is sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-7-methyl-4,5,6,7-tetrahydroindazol-3-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namesodium (E,3R,5S)-7-[2-(4-fluorophenyl)-7-methyl-4,5,6,7-tetrahydroindazol-3-yl]-3,5-dihydroxyhept-6-enoate
PubChem CID23665088
Molecular FormulaC21H24FN2NaO4
Molecular Weight410.42 g/mol
Exact Mass410.16
IUPAC Namesodium (E,3R,5S)-7-[2-(4-fluorophenyl)-7-methyl-4,5,6,7-tetrahydroindazol-3-yl]-3,5-dihydroxyhept-6-enoate
SMILESCC1CCCc2c1nn(-c1ccc(F)cc1)c2/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIInChI=1S/C21H25FN2O4.Na/c1-13-3-2-4-18-19(10-9-16(25)11-17(26)12-20(27)28)24(23-21(13)18)15-7-5-14(22)6-8-15;/h5-10,13,16-17,25-26H,2-4,11-12H2,1H3,(H,27,28);/q;+1/p-1/b10-9+;/t13?,16-,17-;/m1./s1
InChIKeyILCRKQUEFJBZOU-QRYQHUSVSA-M
XLogP-1.28
TPSA98.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 5-1.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

sodium (E,3R,5S)-7-[7-cyclohexyl-2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-3,5-dihydroxyhept-6-enoate
CID 23665083
sodium (E,3R,5S)-7-[5-(cyclohexylmethylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate
CID 158140600
(E,3R,5S)-7-[2-(4-fluorophenyl)-5-[[(1S)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate
CID 59831923
sodium;(3R,5R)-7-[5-[cyclopropyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 173122451
disodium;(E)-7-[5-[(E)-6-carboxylato-3,5-dihydroxyhex-1-enyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 14498223
(3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-methylnona-6,8-dienoate
CID 91928898
sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-5-[(3-isocyanophenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate
CID 158573329
(3R,5R)-7-[2-(4-fluorophenyl)-5-(2-methylpropylcarbamoyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 68798210
sodium;(3R,5R)-7-[5-[benzyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 173112035
sodium;(3R,5R)-7-[2-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 173122498
sodium (E,3R,5R)-7-[1-cyclohexyl-4-(4-fluorophenyl)-2-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyhept-6-enoate
CID 73347269
(3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 68796839

Frequently Asked Questions

What is the IUPAC name of sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-7-methyl-4,5,6,7-tetrahydroindazol-3-yl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-7-methyl-4,5,6,7-tetrahydroindazol-3-yl]-3,5-dihydroxyhept-6-enoate (CID 23665088) is sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-7-methyl-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)-7-methyl-4,5,6,7-tetrahydroindazol-3-yl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-7-methyl-4,5,6,7-tetrahydroindazol-3-yl]-3,5-dihydroxyhept-6-enoate is CC1CCCc2c1nn(-c1ccc(F)cc1)c2/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+].
What is the InChIKey of sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-7-methyl-4,5,6,7-tetrahydroindazol-3-yl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is ILCRKQUEFJBZOU-QRYQHUSVSA-M. The full InChI is InChI=1S/C21H25FN2O4.Na/c1-13-3-2-4-18-19(10-9-16(25)11-17(26)12-20(27)28)24(23-21(13)18)15-7-5-14(22)6-8-15;/h5-10,13,16-17,25-26H,2-4,11-12H2,1H3,(H,27,28);/q;+1/p-1/b10-9+;/t13?,16-,17-;/m1./s1.
What are the key properties of sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-7-methyl-4,5,6,7-tetrahydroindazol-3-yl]-3,5-dihydroxyhept-6-enoate?
sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-7-methyl-4,5,6,7-tetrahydroindazol-3-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 410.42 g/mol, XLogP of -1.28, 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)-7-methyl-4,5,6,7-tetrahydroindazol-3-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 23665088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).