sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate

C29H35FN3NaO6 — CID 24754752

IUPACsodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
SMILESCOc1ccc(CN(C)C(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)cc1.[Na+]
InChIInChI=1S/C29H36FN3O6.Na/c1-18(2)27-25(14-11-22(34)15-23(35)16-26(36)37)33(21-9-7-20(30)8-10-21)31-28(27)29(38)32(3)17-19-5-12-24(39-4)13-6-19;/h5-10,12-13,18,22-23,34-35H,11,14-17H2,1-4H3,(H,36,37);/q;+1/p-1/t22-,23-;/m1./s1
InChIKeyAMXYHNUJUYVAAB-OHIDFYLOSA-M
MW563.60 g/mol
LogP-0.40
Rot. Bonds13

About sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate

sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate (PubChem CID 24754752) has the molecular formula C29H35FN3NaO6 and a molecular weight of 563.60 g/mol. Its IUPAC name is sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Namesodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
PubChem CID24754752
Molecular FormulaC29H35FN3NaO6
Molecular Weight563.60 g/mol
Exact Mass563.24
IUPAC Namesodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
SMILESCOc1ccc(CN(C)C(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)cc1.[Na+]
InChIInChI=1S/C29H36FN3O6.Na/c1-18(2)27-25(14-11-22(34)15-23(35)16-26(36)37)33(21-9-7-20(30)8-10-21)31-28(27)29(38)32(3)17-19-5-12-24(39-4)13-6-19;/h5-10,12-13,18,22-23,34-35H,11,14-17H2,1-4H3,(H,36,37);/q;+1/p-1/t22-,23-;/m1./s1
InChIKeyAMXYHNUJUYVAAB-OHIDFYLOSA-M
XLogP-0.40
TPSA127.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.60
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate (CID 24754752) is sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate is COc1ccc(CN(C)C(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)cc1.[Na+].
What is the InChIKey of sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
The InChIKey is AMXYHNUJUYVAAB-OHIDFYLOSA-M. The full InChI is InChI=1S/C29H36FN3O6.Na/c1-18(2)27-25(14-11-22(34)15-23(35)16-26(36)37)33(21-9-7-20(30)8-10-21)31-28(27)29(38)32(3)17-19-5-12-24(39-4)13-6-19;/h5-10,12-13,18,22-23,34-35H,11,14-17H2,1-4H3,(H,36,37);/q;+1/p-1/t22-,23-;/m1./s1.
What are the key properties of sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?
sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate has a molecular weight of 563.60 g/mol, XLogP of -0.40, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 24754752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).