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

C29H21F2N5O3 — CID 67104901

IUPAC2,5-difluoro-N-methyl-N-[3-[2-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]acetyl]phenyl]benzamide
SMILESCN(C(=O)c1cc(F)ccc1F)c1cccc(C(=O)Cc2ccnc(Nc3cccc(-c4cnco4)c3)n2)c1
InChIInChI=1S/C29H21F2N5O3/c1-36(28(38)24-14-20(30)8-9-25(24)31)23-7-3-4-18(13-23)26(37)15-22-10-11-33-29(35-22)34-21-6-2-5-19(12-21)27-16-32-17-39-27/h2-14,16-17H,15H2,1H3,(H,33,34,35)
InChIKeyUZOKVOKSPQAGOK-UHFFFAOYSA-N
MW525.52 g/mol
LogP5.86
Rot. Bonds8

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

2,5-difluoro-N-methyl-N-[3-[2-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]acetyl]phenyl]benzamide (PubChem CID 67104901) has the molecular formula C29H21F2N5O3 and a molecular weight of 525.52 g/mol. Its IUPAC name is 2,5-difluoro-N-methyl-N-[3-[2-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]acetyl]phenyl]benzamide.

Molecular Properties

Compound Name2,5-difluoro-N-methyl-N-[3-[2-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]acetyl]phenyl]benzamide
PubChem CID67104901
Molecular FormulaC29H21F2N5O3
Molecular Weight525.52 g/mol
Exact Mass525.16
IUPAC Name2,5-difluoro-N-methyl-N-[3-[2-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]acetyl]phenyl]benzamide
SMILESCN(C(=O)c1cc(F)ccc1F)c1cccc(C(=O)Cc2ccnc(Nc3cccc(-c4cnco4)c3)n2)c1
InChIInChI=1S/C29H21F2N5O3/c1-36(28(38)24-14-20(30)8-9-25(24)31)23-7-3-4-18(13-23)26(37)15-22-10-11-33-29(35-22)34-21-6-2-5-19(12-21)27-16-32-17-39-27/h2-14,16-17H,15H2,1H3,(H,33,34,35)
InChIKeyUZOKVOKSPQAGOK-UHFFFAOYSA-N
XLogP5.86
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.52
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-methyl-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-methyl-N-[3-[2-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]acetyl]phenyl]benzamide (CID 67104901) is 2,5-difluoro-N-methyl-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-methyl-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-methyl-N-[3-[2-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]acetyl]phenyl]benzamide is CN(C(=O)c1cc(F)ccc1F)c1cccc(C(=O)Cc2ccnc(Nc3cccc(-c4cnco4)c3)n2)c1.
What is the InChIKey of 2,5-difluoro-N-methyl-N-[3-[2-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]acetyl]phenyl]benzamide?
The InChIKey is UZOKVOKSPQAGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F2N5O3/c1-36(28(38)24-14-20(30)8-9-25(24)31)23-7-3-4-18(13-23)26(37)15-22-10-11-33-29(35-22)34-21-6-2-5-19(12-21)27-16-32-17-39-27/h2-14,16-17H,15H2,1H3,(H,33,34,35).
What are the key properties of 2,5-difluoro-N-methyl-N-[3-[2-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]acetyl]phenyl]benzamide?
2,5-difluoro-N-methyl-N-[3-[2-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]acetyl]phenyl]benzamide has a molecular weight of 525.52 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-methyl-N-[3-[2-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]acetyl]phenyl]benzamide is sourced from PubChem (CID 67104901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).