5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[3-(4-fluorophenyl)phenyl]cyclopropyl]pyrimidin-2-amine

C22H16F3N5O — CID 135320997

About 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[3-(4-fluorophenyl)phenyl]cyclopropyl]pyrimidin-2-amine

5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[3-(4-fluorophenyl)phenyl]cyclopropyl]pyrimidin-2-amine (PubChem CID 135320997) has the molecular formula C22H16F3N5O and a molecular weight of 423.40 g/mol. Its IUPAC name is 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[3-(4-fluorophenyl)phenyl]cyclopropyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[3-(4-fluorophenyl)phenyl]cyclopropyl]pyrimidin-2-amine
• PubChem CID: 135320997
• Molecular Formula: C22H16F3N5O
• Molecular Weight: 423.40 g/mol
• Exact Mass: 423.13
• IUPAC Name: 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[3-(4-fluorophenyl)phenyl]cyclopropyl]pyrimidin-2-amine
• SMILES: Fc1ccc(-c2cccc(C3(Nc4ncc(-c5nnc(C(F)F)o5)cn4)CC3)c2)cc1
• InChI: InChI=1S/C22H16F3N5O/c23-17-6-4-13(5-7-17)14-2-1-3-16(10-14)22(8-9-22)28-21-26-11-15(12-27-21)19-29-30-20(31-19)18(24)25/h1-7,10-12,18H,8-9H2,(H,26,27,28)
• InChIKey: DJMUPHKITRGNTJ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 76.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.40
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[3-(4-fluorophenyl)phenyl]cyclopropyl]pyrimidin-2-amine?

The IUPAC name of 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[3-(4-fluorophenyl)phenyl]cyclopropyl]pyrimidin-2-amine (CID 135320997) is 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[3-(4-fluorophenyl)phenyl]cyclopropyl]pyrimidin-2-amine.

What is the SMILES notation for 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[3-(4-fluorophenyl)phenyl]cyclopropyl]pyrimidin-2-amine?

The canonical SMILES for 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[3-(4-fluorophenyl)phenyl]cyclopropyl]pyrimidin-2-amine is Fc1ccc(-c2cccc(C3(Nc4ncc(-c5nnc(C(F)F)o5)cn4)CC3)c2)cc1.

What is the InChIKey of 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[3-(4-fluorophenyl)phenyl]cyclopropyl]pyrimidin-2-amine?

The InChIKey is DJMUPHKITRGNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O/c23-17-6-4-13(5-7-17)14-2-1-3-16(10-14)22(8-9-22)28-21-26-11-15(12-27-21)19-29-30-20(31-19)18(24)25/h1-7,10-12,18H,8-9H2,(H,26,27,28).

What are the key properties of 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[3-(4-fluorophenyl)phenyl]cyclopropyl]pyrimidin-2-amine?

5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[3-(4-fluorophenyl)phenyl]cyclopropyl]pyrimidin-2-amine has a molecular weight of 423.40 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[3-(4-fluorophenyl)phenyl]cyclopropyl]pyrimidin-2-amine is sourced from PubChem (CID 135320997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).