(4R,6S)-6-[(E)-2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethenyl]-4-hydroxyoxan-2-one

C31H31FN4O3 — CID 11526552

IUPAC(4R,6S)-6-[(E)-2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCCC(C)c1nn(-c2ccnc(Nc3ccccc3)c2)c(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C31H31FN4O3/c1-3-20(2)30-27(14-13-26-18-25(37)19-29(38)39-26)31(21-9-11-22(32)12-10-21)36(35-30)24-15-16-33-28(17-24)34-23-7-5-4-6-8-23/h4-17,20,25-26,37H,3,18-19H2,1-2H3,(H,33,34)/b14-13+/t20?,25-,26-/m1/s1
InChIKeyFJDFGHZDWXJGHN-ZOAZICADSA-N
MW526.61 g/mol
LogP6.41
Rot. Bonds8

About (4R,6S)-6-[(E)-2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethenyl]-4-hydroxyoxan-2-one

(4R,6S)-6-[(E)-2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 11526552) has the molecular formula C31H31FN4O3 and a molecular weight of 526.61 g/mol. Its IUPAC name is (4R,6S)-6-[(E)-2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[(E)-2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID11526552
Molecular FormulaC31H31FN4O3
Molecular Weight526.61 g/mol
Exact Mass526.24
IUPAC Name(4R,6S)-6-[(E)-2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCCC(C)c1nn(-c2ccnc(Nc3ccccc3)c2)c(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C31H31FN4O3/c1-3-20(2)30-27(14-13-26-18-25(37)19-29(38)39-26)31(21-9-11-22(32)12-10-21)36(35-30)24-15-16-33-28(17-24)34-23-7-5-4-6-8-23/h4-17,20,25-26,37H,3,18-19H2,1-2H3,(H,33,34)/b14-13+/t20?,25-,26-/m1/s1
InChIKeyFJDFGHZDWXJGHN-ZOAZICADSA-N
XLogP6.41
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.61
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R,6S)-6-[(E)-2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethenyl]-4-hydroxyoxan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[(E)-2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[(E)-2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethenyl]-4-hydroxyoxan-2-one (CID 11526552) is (4R,6S)-6-[(E)-2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[(E)-2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[(E)-2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethenyl]-4-hydroxyoxan-2-one is CCC(C)c1nn(-c2ccnc(Nc3ccccc3)c2)c(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1.
What is the InChIKey of (4R,6S)-6-[(E)-2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is FJDFGHZDWXJGHN-ZOAZICADSA-N. The full InChI is InChI=1S/C31H31FN4O3/c1-3-20(2)30-27(14-13-26-18-25(37)19-29(38)39-26)31(21-9-11-22(32)12-10-21)36(35-30)24-15-16-33-28(17-24)34-23-7-5-4-6-8-23/h4-17,20,25-26,37H,3,18-19H2,1-2H3,(H,33,34)/b14-13+/t20?,25-,26-/m1/s1.
What are the key properties of (4R,6S)-6-[(E)-2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethenyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[(E)-2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 526.61 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[(E)-2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 11526552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).