(4R,6R)-6-[2-[1-(2-anilino-4-pyridinyl)-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one

C34H29F3N4O3 — CID 11541686

IUPAC(4R,6R)-6-[2-[1-(2-anilino-4-pyridinyl)-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one
SMILESO=C1C[C@H](O)C[C@@H](CCc2c(-c3ccccc3)nn(-c3ccnc(Nc4ccccc4)c3)c2-c2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C34H29F3N4O3/c35-34(36,37)24-11-7-10-23(18-24)33-29(15-14-28-20-27(42)21-31(43)44-28)32(22-8-3-1-4-9-22)40-41(33)26-16-17-38-30(19-26)39-25-12-5-2-6-13-25/h1-13,16-19,27-28,42H,14-15,20-21H2,(H,38,39)/t27-,28-/m1/s1
InChIKeyYNNVVJJOELOGBT-VSGBNLITSA-N
MW598.63 g/mol
LogP7.36
Rot. Bonds8

About (4R,6R)-6-[2-[1-(2-anilino-4-pyridinyl)-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one

(4R,6R)-6-[2-[1-(2-anilino-4-pyridinyl)-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one (PubChem CID 11541686) has the molecular formula C34H29F3N4O3 and a molecular weight of 598.63 g/mol. Its IUPAC name is (4R,6R)-6-[2-[1-(2-anilino-4-pyridinyl)-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6R)-6-[2-[1-(2-anilino-4-pyridinyl)-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one
PubChem CID11541686
Molecular FormulaC34H29F3N4O3
Molecular Weight598.63 g/mol
Exact Mass598.22
IUPAC Name(4R,6R)-6-[2-[1-(2-anilino-4-pyridinyl)-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one
SMILESO=C1C[C@H](O)C[C@@H](CCc2c(-c3ccccc3)nn(-c3ccnc(Nc4ccccc4)c3)c2-c2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C34H29F3N4O3/c35-34(36,37)24-11-7-10-23(18-24)33-29(15-14-28-20-27(42)21-31(43)44-28)32(22-8-3-1-4-9-22)40-41(33)26-16-17-38-30(19-26)39-25-12-5-2-6-13-25/h1-13,16-19,27-28,42H,14-15,20-21H2,(H,38,39)/t27-,28-/m1/s1
InChIKeyYNNVVJJOELOGBT-VSGBNLITSA-N
XLogP7.36
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.63
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6-[2-[1-(2-anilino-4-pyridinyl)-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6R)-6-[2-[1-(2-anilino-4-pyridinyl)-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one (CID 11541686) is (4R,6R)-6-[2-[1-(2-anilino-4-pyridinyl)-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6R)-6-[2-[1-(2-anilino-4-pyridinyl)-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6R)-6-[2-[1-(2-anilino-4-pyridinyl)-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one is O=C1C[C@H](O)C[C@@H](CCc2c(-c3ccccc3)nn(-c3ccnc(Nc4ccccc4)c3)c2-c2cccc(C(F)(F)F)c2)O1.
What is the InChIKey of (4R,6R)-6-[2-[1-(2-anilino-4-pyridinyl)-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one?
The InChIKey is YNNVVJJOELOGBT-VSGBNLITSA-N. The full InChI is InChI=1S/C34H29F3N4O3/c35-34(36,37)24-11-7-10-23(18-24)33-29(15-14-28-20-27(42)21-31(43)44-28)32(22-8-3-1-4-9-22)40-41(33)26-16-17-38-30(19-26)39-25-12-5-2-6-13-25/h1-13,16-19,27-28,42H,14-15,20-21H2,(H,38,39)/t27-,28-/m1/s1.
What are the key properties of (4R,6R)-6-[2-[1-(2-anilino-4-pyridinyl)-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one?
(4R,6R)-6-[2-[1-(2-anilino-4-pyridinyl)-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one has a molecular weight of 598.63 g/mol, XLogP of 7.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-6-[2-[1-(2-anilino-4-pyridinyl)-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 11541686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).