2-[2-fluoro-4-[2-(1,2-oxazol-3-ylamino)pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

C22H16F4N6O3 — CID 126504918

IUPAC2-[2-fluoro-4-[2-(1,2-oxazol-3-ylamino)pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
SMILESO=C(Cc1ccc(-c2cnc(Nc3ccon3)nc2)cc1F)Nc1cc(C2(C(F)(F)F)CC2)on1
InChIInChI=1S/C22H16F4N6O3/c23-15-7-12(14-10-27-20(28-11-14)30-17-3-6-34-31-17)1-2-13(15)8-19(33)29-18-9-16(35-32-18)21(4-5-21)22(24,25)26/h1-3,6-7,9-11H,4-5,8H2,(H,29,32,33)(H,27,28,30,31)
InChIKeyIULYHWAPVUHHJI-UHFFFAOYSA-N
MW488.40 g/mol
LogP4.78
Rot. Bonds7

About 2-[2-fluoro-4-[2-(1,2-oxazol-3-ylamino)pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

2-[2-fluoro-4-[2-(1,2-oxazol-3-ylamino)pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (PubChem CID 126504918) has the molecular formula C22H16F4N6O3 and a molecular weight of 488.40 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-(1,2-oxazol-3-ylamino)pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[2-fluoro-4-[2-(1,2-oxazol-3-ylamino)pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
PubChem CID126504918
Molecular FormulaC22H16F4N6O3
Molecular Weight488.40 g/mol
Exact Mass488.12
IUPAC Name2-[2-fluoro-4-[2-(1,2-oxazol-3-ylamino)pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
SMILESO=C(Cc1ccc(-c2cnc(Nc3ccon3)nc2)cc1F)Nc1cc(C2(C(F)(F)F)CC2)on1
InChIInChI=1S/C22H16F4N6O3/c23-15-7-12(14-10-27-20(28-11-14)30-17-3-6-34-31-17)1-2-13(15)8-19(33)29-18-9-16(35-32-18)21(4-5-21)22(24,25)26/h1-3,6-7,9-11H,4-5,8H2,(H,29,32,33)(H,27,28,30,31)
InChIKeyIULYHWAPVUHHJI-UHFFFAOYSA-N
XLogP4.78
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.40
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[2-(1,2-oxazol-3-ylamino)pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
The IUPAC name of 2-[2-fluoro-4-[2-(1,2-oxazol-3-ylamino)pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (CID 126504918) is 2-[2-fluoro-4-[2-(1,2-oxazol-3-ylamino)pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide.
What is the SMILES notation for 2-[2-fluoro-4-[2-(1,2-oxazol-3-ylamino)pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
The canonical SMILES for 2-[2-fluoro-4-[2-(1,2-oxazol-3-ylamino)pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is O=C(Cc1ccc(-c2cnc(Nc3ccon3)nc2)cc1F)Nc1cc(C2(C(F)(F)F)CC2)on1.
What is the InChIKey of 2-[2-fluoro-4-[2-(1,2-oxazol-3-ylamino)pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
The InChIKey is IULYHWAPVUHHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N6O3/c23-15-7-12(14-10-27-20(28-11-14)30-17-3-6-34-31-17)1-2-13(15)8-19(33)29-18-9-16(35-32-18)21(4-5-21)22(24,25)26/h1-3,6-7,9-11H,4-5,8H2,(H,29,32,33)(H,27,28,30,31).
What are the key properties of 2-[2-fluoro-4-[2-(1,2-oxazol-3-ylamino)pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
2-[2-fluoro-4-[2-(1,2-oxazol-3-ylamino)pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide has a molecular weight of 488.40 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[2-(1,2-oxazol-3-ylamino)pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is sourced from PubChem (CID 126504918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).