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

C27H35FN3NaO5 — CID 158140600

IUPACsodium (E,3R,5S)-7-[5-(cyclohexylmethylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate
SMILESCC(C)c1c(C(=O)NCC2CCCCC2)nn(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIInChI=1S/C27H36FN3O5.Na/c1-17(2)25-23(13-12-21(32)14-22(33)15-24(34)35)31(20-10-8-19(28)9-11-20)30-26(25)27(36)29-16-18-6-4-3-5-7-18;/h8-13,17-18,21-22,32-33H,3-7,14-16H2,1-2H3,(H,29,36)(H,34,35);/q;+1/p-1/b13-12+;/t21-,22-;/m1./s1
InChIKeyZYOHUKQNFLLJCT-AJOFXCDPSA-M
MW523.58 g/mol
LogP-0.29
Rot. Bonds11

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

sodium (E,3R,5S)-7-[5-(cyclohexylmethylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 158140600) has the molecular formula C27H35FN3NaO5 and a molecular weight of 523.58 g/mol. Its IUPAC name is sodium (E,3R,5S)-7-[5-(cyclohexylmethylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namesodium (E,3R,5S)-7-[5-(cyclohexylmethylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate
PubChem CID158140600
Molecular FormulaC27H35FN3NaO5
Molecular Weight523.58 g/mol
Exact Mass523.25
IUPAC Namesodium (E,3R,5S)-7-[5-(cyclohexylmethylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate
SMILESCC(C)c1c(C(=O)NCC2CCCCC2)nn(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIInChI=1S/C27H36FN3O5.Na/c1-17(2)25-23(13-12-21(32)14-22(33)15-24(34)35)31(20-10-8-19(28)9-11-20)30-26(25)27(36)29-16-18-6-4-3-5-7-18;/h8-13,17-18,21-22,32-33H,3-7,14-16H2,1-2H3,(H,29,36)(H,34,35);/q;+1/p-1/b13-12+;/t21-,22-;/m1./s1
InChIKeyZYOHUKQNFLLJCT-AJOFXCDPSA-M
XLogP-0.29
TPSA127.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(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 (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-[cyclopropyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 173122451
sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-7-methyl-4,5,6,7-tetrahydroindazol-3-yl]-3,5-dihydroxyhept-6-enoate
CID 23665088
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;(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
(3R,5S)-7-[2-(4-fluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 90859537
methyl (3R,5S)-7-[5-[benzyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate
CID 91224302
(3R,5R)-7-[2-(4-fluorophenyl)-5-[(2-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 68798922
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
(E,3R,5R)-7-[5-[(4-cyanophenyl)methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 68800084

Frequently Asked Questions

What is the IUPAC name of sodium (E,3R,5S)-7-[5-(cyclohexylmethylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of sodium (E,3R,5S)-7-[5-(cyclohexylmethylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate (CID 158140600) is sodium (E,3R,5S)-7-[5-(cyclohexylmethylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for sodium (E,3R,5S)-7-[5-(cyclohexylmethylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for sodium (E,3R,5S)-7-[5-(cyclohexylmethylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate is CC(C)c1c(C(=O)NCC2CCCCC2)nn(-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-(cyclohexylmethylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is ZYOHUKQNFLLJCT-AJOFXCDPSA-M. The full InChI is InChI=1S/C27H36FN3O5.Na/c1-17(2)25-23(13-12-21(32)14-22(33)15-24(34)35)31(20-10-8-19(28)9-11-20)30-26(25)27(36)29-16-18-6-4-3-5-7-18;/h8-13,17-18,21-22,32-33H,3-7,14-16H2,1-2H3,(H,29,36)(H,34,35);/q;+1/p-1/b13-12+;/t21-,22-;/m1./s1.
What are the key properties of sodium (E,3R,5S)-7-[5-(cyclohexylmethylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate?
sodium (E,3R,5S)-7-[5-(cyclohexylmethylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 523.58 g/mol, XLogP of -0.29, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E,3R,5S)-7-[5-(cyclohexylmethylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 158140600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).