2,5-difluoro-N-[3-[2-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]acetyl]phenyl]benzamide

C28H19F2N5O3 — CID 58236680

IUPAC2,5-difluoro-N-[3-[2-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]acetyl]phenyl]benzamide
SMILESO=C(Cc1ccnc(Nc2cccc(-c3cnco3)c2)n1)c1cccc(NC(=O)c2cc(F)ccc2F)c1
InChIInChI=1S/C28H19F2N5O3/c29-19-7-8-24(30)23(13-19)27(37)33-20-5-1-3-17(11-20)25(36)14-22-9-10-32-28(35-22)34-21-6-2-4-18(12-21)26-15-31-16-38-26/h1-13,15-16H,14H2,(H,33,37)(H,32,34,35)
InChIKeyDPXMQWYIPMBEGS-UHFFFAOYSA-N
MW511.49 g/mol
LogP5.83
Rot. Bonds8

About 2,5-difluoro-N-[3-[2-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]acetyl]phenyl]benzamide

2,5-difluoro-N-[3-[2-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]acetyl]phenyl]benzamide (PubChem CID 58236680) has the molecular formula C28H19F2N5O3 and a molecular weight of 511.49 g/mol. Its IUPAC name is 2,5-difluoro-N-[3-[2-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]acetyl]phenyl]benzamide.

Molecular Properties

Compound Name2,5-difluoro-N-[3-[2-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]acetyl]phenyl]benzamide
PubChem CID58236680
Molecular FormulaC28H19F2N5O3
Molecular Weight511.49 g/mol
Exact Mass511.15
IUPAC Name2,5-difluoro-N-[3-[2-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]acetyl]phenyl]benzamide
SMILESO=C(Cc1ccnc(Nc2cccc(-c3cnco3)c2)n1)c1cccc(NC(=O)c2cc(F)ccc2F)c1
InChIInChI=1S/C28H19F2N5O3/c29-19-7-8-24(30)23(13-19)27(37)33-20-5-1-3-17(11-20)25(36)14-22-9-10-32-28(35-22)34-21-6-2-4-18(12-21)26-15-31-16-38-26/h1-13,15-16H,14H2,(H,33,37)(H,32,34,35)
InChIKeyDPXMQWYIPMBEGS-UHFFFAOYSA-N
XLogP5.83
TPSA110.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.49
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[3-[2-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]acetyl]phenyl]benzamide?
The IUPAC name of 2,5-difluoro-N-[3-[2-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]acetyl]phenyl]benzamide (CID 58236680) is 2,5-difluoro-N-[3-[2-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]acetyl]phenyl]benzamide.
What is the SMILES notation for 2,5-difluoro-N-[3-[2-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]acetyl]phenyl]benzamide?
The canonical SMILES for 2,5-difluoro-N-[3-[2-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]acetyl]phenyl]benzamide is O=C(Cc1ccnc(Nc2cccc(-c3cnco3)c2)n1)c1cccc(NC(=O)c2cc(F)ccc2F)c1.
What is the InChIKey of 2,5-difluoro-N-[3-[2-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]acetyl]phenyl]benzamide?
The InChIKey is DPXMQWYIPMBEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F2N5O3/c29-19-7-8-24(30)23(13-19)27(37)33-20-5-1-3-17(11-20)25(36)14-22-9-10-32-28(35-22)34-21-6-2-4-18(12-21)26-15-31-16-38-26/h1-13,15-16H,14H2,(H,33,37)(H,32,34,35).
What are the key properties of 2,5-difluoro-N-[3-[2-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]acetyl]phenyl]benzamide?
2,5-difluoro-N-[3-[2-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]acetyl]phenyl]benzamide has a molecular weight of 511.49 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[3-[2-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]acetyl]phenyl]benzamide is sourced from PubChem (CID 58236680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).