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

C23H24FN2NaO4 — CID 23697822

IUPACsodium (E)-7-[4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoate
SMILESCC(C)c1nc2[nH]ccc2c(-c2ccc(F)cc2)c1/C=C/C(O)CC(O)CC(=O)[O-].[Na+]
InChIInChI=1S/C23H25FN2O4.Na/c1-13(2)22-18(8-7-16(27)11-17(28)12-20(29)30)21(14-3-5-15(24)6-4-14)19-9-10-25-23(19)26-22;/h3-10,13,16-17,27-28H,11-12H2,1-2H3,(H,25,26)(H,29,30);/q;+1/p-1/b8-7+;
InChIKeySNQLXGVDAQAUOG-USRGLUTNSA-M
MW434.44 g/mol
LogP-0.24
Rot. Bonds8

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

sodium (E)-7-[4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 23697822) has the molecular formula C23H24FN2NaO4 and a molecular weight of 434.44 g/mol. Its IUPAC name is sodium (E)-7-[4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namesodium (E)-7-[4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoate
PubChem CID23697822
Molecular FormulaC23H24FN2NaO4
Molecular Weight434.44 g/mol
Exact Mass434.16
IUPAC Namesodium (E)-7-[4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoate
SMILESCC(C)c1nc2[nH]ccc2c(-c2ccc(F)cc2)c1/C=C/C(O)CC(O)CC(=O)[O-].[Na+]
InChIInChI=1S/C23H25FN2O4.Na/c1-13(2)22-18(8-7-16(27)11-17(28)12-20(29)30)21(14-3-5-15(24)6-4-14)19-9-10-25-23(19)26-22;/h3-10,13,16-17,27-28H,11-12H2,1-2H3,(H,25,26)(H,29,30);/q;+1/p-1/b8-7+;
InChIKeySNQLXGVDAQAUOG-USRGLUTNSA-M
XLogP-0.24
TPSA109.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
(E,3S,5R)-7-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 14229349
sodium (E,3R,5S)-7-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
CID 73345273
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
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
sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-propan-2-yl-8-propan-2-ylsulfonyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 23677759
sodium (E,3S,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 71752112
calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)
CID 87524084
methyl 7-[4-(4-fluorophenyl)-5-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
CID 172810966
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
(E)-7-[5-ethenyl-4-(4-fluorophenyl)-6-methyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
CID 14652801

Frequently Asked Questions

What is the IUPAC name of sodium (E)-7-[4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of 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) is sodium (E)-7-[4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for sodium (E)-7-[4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for sodium (E)-7-[4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoate is CC(C)c1nc2[nH]ccc2c(-c2ccc(F)cc2)c1/C=C/C(O)CC(O)CC(=O)[O-].[Na+].
What is the InChIKey of sodium (E)-7-[4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is SNQLXGVDAQAUOG-USRGLUTNSA-M. The full InChI is InChI=1S/C23H25FN2O4.Na/c1-13(2)22-18(8-7-16(27)11-17(28)12-20(29)30)21(14-3-5-15(24)6-4-14)19-9-10-25-23(19)26-22;/h3-10,13,16-17,27-28H,11-12H2,1-2H3,(H,25,26)(H,29,30);/q;+1/p-1/b8-7+;.
What are the key properties of sodium (E)-7-[4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoate?
sodium (E)-7-[4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 434.44 g/mol, XLogP of -0.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-7-[4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 23697822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).