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

C30H36FN3O5 — CID 24755190

IUPACmethyl (E,3R,5S)-7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate
SMILESCOC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(C(C)C)c(C(=O)N(C)Cc2ccccc2C)nn1-c1ccc(F)cc1
InChIInChI=1S/C30H36FN3O5/c1-19(2)28-26(15-14-24(35)16-25(36)17-27(37)39-5)34(23-12-10-22(31)11-13-23)32-29(28)30(38)33(4)18-21-9-7-6-8-20(21)3/h6-15,19,24-25,35-36H,16-18H2,1-5H3/b15-14+/t24-,25-/m1/s1
InChIKeyHPAQLXLYMFWQJG-LJAHQNNKSA-N
MW537.63 g/mol
LogP4.40
Rot. Bonds11

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

methyl (E,3R,5S)-7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 24755190) has the molecular formula C30H36FN3O5 and a molecular weight of 537.63 g/mol. Its IUPAC name is methyl (E,3R,5S)-7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namemethyl (E,3R,5S)-7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate
PubChem CID24755190
Molecular FormulaC30H36FN3O5
Molecular Weight537.63 g/mol
Exact Mass537.26
IUPAC Namemethyl (E,3R,5S)-7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate
SMILESCOC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(C(C)C)c(C(=O)N(C)Cc2ccccc2C)nn1-c1ccc(F)cc1
InChIInChI=1S/C30H36FN3O5/c1-19(2)28-26(15-14-24(35)16-25(36)17-27(37)39-5)34(23-12-10-22(31)11-13-23)32-29(28)30(38)33(4)18-21-9-7-6-8-20(21)3/h6-15,19,24-25,35-36H,16-18H2,1-5H3/b15-14+/t24-,25-/m1/s1
InChIKeyHPAQLXLYMFWQJG-LJAHQNNKSA-N
XLogP4.40
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.63
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (E,3R,5S)-7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E,3R,5S)-7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of methyl (E,3R,5S)-7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate (CID 24755190) is methyl (E,3R,5S)-7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for methyl (E,3R,5S)-7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for methyl (E,3R,5S)-7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate is COC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(C(C)C)c(C(=O)N(C)Cc2ccccc2C)nn1-c1ccc(F)cc1.
What is the InChIKey of methyl (E,3R,5S)-7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is HPAQLXLYMFWQJG-LJAHQNNKSA-N. The full InChI is InChI=1S/C30H36FN3O5/c1-19(2)28-26(15-14-24(35)16-25(36)17-27(37)39-5)34(23-12-10-22(31)11-13-23)32-29(28)30(38)33(4)18-21-9-7-6-8-20(21)3/h6-15,19,24-25,35-36H,16-18H2,1-5H3/b15-14+/t24-,25-/m1/s1.
What are the key properties of methyl (E,3R,5S)-7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate?
methyl (E,3R,5S)-7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 537.63 g/mol, XLogP of 4.40, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,3R,5S)-7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 24755190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).