(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one

C25H17F4N5O2 — CID 157174002

IUPAC(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one
SMILESC[C@@H](CC(=O)c1cc(-c2cccnc2F)ncn1)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)on1
InChIInChI=1S/C25H17F4N5O2/c1-13(7-22(35)20-10-19(31-12-32-20)16-3-2-6-30-24(16)26)18-11-23(36-34-18)21-9-14-8-15(25(27,28)29)4-5-17(14)33-21/h2-6,8,10-13H,7,9H2,1H3/t13-/m0/s1
InChIKeyXTENOONJYVUYMU-ZDUSSCGKSA-N
MW495.44 g/mol
LogP5.74
Rot. Bonds6

About (3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one

(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one (PubChem CID 157174002) has the molecular formula C25H17F4N5O2 and a molecular weight of 495.44 g/mol. Its IUPAC name is (3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one.

Molecular Properties

Compound Name(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one
PubChem CID157174002
Molecular FormulaC25H17F4N5O2
Molecular Weight495.44 g/mol
Exact Mass495.13
IUPAC Name(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one
SMILESC[C@@H](CC(=O)c1cc(-c2cccnc2F)ncn1)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)on1
InChIInChI=1S/C25H17F4N5O2/c1-13(7-22(35)20-10-19(31-12-32-20)16-3-2-6-30-24(16)26)18-11-23(36-34-18)21-9-14-8-15(25(27,28)29)4-5-17(14)33-21/h2-6,8,10-13H,7,9H2,1H3/t13-/m0/s1
InChIKeyXTENOONJYVUYMU-ZDUSSCGKSA-N
XLogP5.74
TPSA94.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.44
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one?
The IUPAC name of (3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one (CID 157174002) is (3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one.
What is the SMILES notation for (3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one?
The canonical SMILES for (3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one is C[C@@H](CC(=O)c1cc(-c2cccnc2F)ncn1)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)on1.
What is the InChIKey of (3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one?
The InChIKey is XTENOONJYVUYMU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H17F4N5O2/c1-13(7-22(35)20-10-19(31-12-32-20)16-3-2-6-30-24(16)26)18-11-23(36-34-18)21-9-14-8-15(25(27,28)29)4-5-17(14)33-21/h2-6,8,10-13H,7,9H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one?
(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one has a molecular weight of 495.44 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one is sourced from PubChem (CID 157174002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).