sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate

C24H25FN3NaO4 — CID 23695878

IUPACsodium (E,3R,5S)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate
SMILESCC(C)c1nn(-c2ccccn2)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIInChI=1S/C24H26FN3O4.Na/c1-15(2)23-20(11-10-18(29)13-19(30)14-22(31)32)24(16-6-8-17(25)9-7-16)28(27-23)21-5-3-4-12-26-21;/h3-12,15,18-19,29-30H,13-14H2,1-2H3,(H,31,32);/q;+1/p-1/b11-10+;/t18-,19-;/m1./s1
InChIKeyPIABXITYZIUXBZ-QKPRLWPNSA-M
MW461.47 g/mol
LogP-0.53
Rot. Bonds9

About sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate

sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 23695878) has the molecular formula C24H25FN3NaO4 and a molecular weight of 461.47 g/mol. Its IUPAC name is sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namesodium (E,3R,5S)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate
PubChem CID23695878
Molecular FormulaC24H25FN3NaO4
Molecular Weight461.47 g/mol
Exact Mass461.17
IUPAC Namesodium (E,3R,5S)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate
SMILESCC(C)c1nn(-c2ccccn2)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIInChI=1S/C24H26FN3O4.Na/c1-15(2)23-20(11-10-18(29)13-19(30)14-22(31)32)24(16-6-8-17(25)9-7-16)28(27-23)21-5-3-4-12-26-21;/h3-12,15,18-19,29-30H,13-14H2,1-2H3,(H,31,32);/q;+1/p-1/b11-10+;/t18-,19-;/m1./s1
InChIKeyPIABXITYZIUXBZ-QKPRLWPNSA-M
XLogP-0.53
TPSA111.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)amino]-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 24825312
(3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[methyl(1-methyl-1H-1,2,3,4-tetrazol-5-yl)amino]-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 24825313
Bms-644950
CID 24809501
(3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[(1-methyl-1H-pyrazol-5-yl)amino]-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 24825305
(3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[methyl(1-methyl-1H-pyrazol-5-yl)amino]-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 24825306
(3R,5S,6E)-7-{4-(4-fluorophenyl)-6-(1-methylethyl)-2-[(1-methyl-1H-pyrazol-5-yl)(methylsulfonyl)amino]pyrimidin-5-yl}-3,5-dihydroxyhept-6-enoic acid
CID 24825307
(3R,5S,6E)-7-{2-[(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)amino]-4-(4-fluorophenyl)-6-(propan-2-yl)pyrimidin-5-yl}-3,5-dihydroxyhept-6-enoic acid
CID 24825308
(3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[(1-methyl-1H-pyrazol-3-yl)amino]-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 24825309
(3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[methyl(1-methyl-1H-pyrazol-3-yl)amino]-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 24825310
(3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[N-(1-methyl-1H-pyrazol-3-yl)methanesulfonamido]-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 24825311
sodium (3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[(1-methyl-1H-1,2,4-triazol-5-yl)amino]-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 24825316
sodium (3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[N-(1-methyl-1H-1,2,4-triazol-5-yl)methanesulfonamido]-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 24825317

Frequently Asked Questions

What is the IUPAC name of sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate (CID 23695878) is sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate is CC(C)c1nn(-c2ccccn2)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+].
What is the InChIKey of sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is PIABXITYZIUXBZ-QKPRLWPNSA-M. The full InChI is InChI=1S/C24H26FN3O4.Na/c1-15(2)23-20(11-10-18(29)13-19(30)14-22(31)32)24(16-6-8-17(25)9-7-16)28(27-23)21-5-3-4-12-26-21;/h3-12,15,18-19,29-30H,13-14H2,1-2H3,(H,31,32);/q;+1/p-1/b11-10+;/t18-,19-;/m1./s1.
What are the key properties of sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate?
sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 461.47 g/mol, XLogP of -0.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 23695878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).