sodium (E)-7-[4-(4-fluorophenyl)-3-methyl-1-phenyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoate

C29H29FN3NaO4 — CID 23684885

IUPACsodium (E)-7-[4-(4-fluorophenyl)-3-methyl-1-phenyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoate
SMILESCc1nn(-c2ccccc2)c2nc(C(C)C)c(/C=C/C(O)CC(O)CC(=O)[O-])c(-c3ccc(F)cc3)c12.[Na+]
InChIInChI=1S/C29H30FN3O4.Na/c1-17(2)28-24(14-13-22(34)15-23(35)16-25(36)37)27(19-9-11-20(30)12-10-19)26-18(3)32-33(29(26)31-28)21-7-5-4-6-8-21;/h4-14,17,22-23,34-35H,15-16H2,1-3H3,(H,36,37);/q;+1/p-1/b14-13+;
InChIKeyXEQWKUCYMMLKMO-IERUDJENSA-M
MW525.56 g/mol
LogP0.93
Rot. Bonds9

About sodium (E)-7-[4-(4-fluorophenyl)-3-methyl-1-phenyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoate

sodium (E)-7-[4-(4-fluorophenyl)-3-methyl-1-phenyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 23684885) has the molecular formula C29H29FN3NaO4 and a molecular weight of 525.56 g/mol. Its IUPAC name is sodium (E)-7-[4-(4-fluorophenyl)-3-methyl-1-phenyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namesodium (E)-7-[4-(4-fluorophenyl)-3-methyl-1-phenyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoate
PubChem CID23684885
Molecular FormulaC29H29FN3NaO4
Molecular Weight525.56 g/mol
Exact Mass525.20
IUPAC Namesodium (E)-7-[4-(4-fluorophenyl)-3-methyl-1-phenyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoate
SMILESCc1nn(-c2ccccc2)c2nc(C(C)C)c(/C=C/C(O)CC(O)CC(=O)[O-])c(-c3ccc(F)cc3)c12.[Na+]
InChIInChI=1S/C29H30FN3O4.Na/c1-17(2)28-24(14-13-22(34)15-23(35)16-25(36)37)27(19-9-11-20(30)12-10-19)26-18(3)32-33(29(26)31-28)21-7-5-4-6-8-21;/h4-14,17,22-23,34-35H,15-16H2,1-3H3,(H,36,37);/q;+1/p-1/b14-13+;
InChIKeyXEQWKUCYMMLKMO-IERUDJENSA-M
XLogP0.93
TPSA111.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.56
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(E,3R,5S)-7-[1-tert-butyl-4-(4-fluorophenyl)-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 10391449
sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
CID 45038876
sodium (E)-7-[4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 23697822
(E,3R,5S)-7-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid
CID 15748319
(E,3S,5R)-7-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 14229349
(E)-7-[5-ethenyl-4-(4-fluorophenyl)-6-methyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
CID 14652801
(3R,5R)-7-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid
CID 57168838
sodium (E)-7-[5-(4-fluorophenyl)-1-methyl-2-oxo-7-propan-2-yl-4H-pyrido[2,3-d][1,3]oxazin-6-yl]-3,5-dihydroxyhept-6-enoate
CID 23663593
sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-1-methyl-2,2-dioxo-7-propan-2-yl-3,4-dihydropyrido[2,3-c]thiazin-6-yl]-3,5-dihydroxyhept-6-enoate
CID 23667950
(E,3R,5S)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate
CID 175683298
methyl 7-[4-(4-fluorophenyl)-5-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
CID 172810966
(E,3R,5S)-7-[1-(1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate
CID 175683301

Frequently Asked Questions

What is the IUPAC name of sodium (E)-7-[4-(4-fluorophenyl)-3-methyl-1-phenyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of sodium (E)-7-[4-(4-fluorophenyl)-3-methyl-1-phenyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoate (CID 23684885) is sodium (E)-7-[4-(4-fluorophenyl)-3-methyl-1-phenyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for sodium (E)-7-[4-(4-fluorophenyl)-3-methyl-1-phenyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for sodium (E)-7-[4-(4-fluorophenyl)-3-methyl-1-phenyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoate is Cc1nn(-c2ccccc2)c2nc(C(C)C)c(/C=C/C(O)CC(O)CC(=O)[O-])c(-c3ccc(F)cc3)c12.[Na+].
What is the InChIKey of sodium (E)-7-[4-(4-fluorophenyl)-3-methyl-1-phenyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is XEQWKUCYMMLKMO-IERUDJENSA-M. The full InChI is InChI=1S/C29H30FN3O4.Na/c1-17(2)28-24(14-13-22(34)15-23(35)16-25(36)37)27(19-9-11-20(30)12-10-19)26-18(3)32-33(29(26)31-28)21-7-5-4-6-8-21;/h4-14,17,22-23,34-35H,15-16H2,1-3H3,(H,36,37);/q;+1/p-1/b14-13+;.
What are the key properties of sodium (E)-7-[4-(4-fluorophenyl)-3-methyl-1-phenyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoate?
sodium (E)-7-[4-(4-fluorophenyl)-3-methyl-1-phenyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 525.56 g/mol, XLogP of 0.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-7-[4-(4-fluorophenyl)-3-methyl-1-phenyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 23684885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).