N'-cyclopropylsulfanyl-N-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]-N'-methyl-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine

C20H19F5N6O2S — CID 142425665

About N'-cyclopropylsulfanyl-N-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]-N'-methyl-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine

N'-cyclopropylsulfanyl-N-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]-N'-methyl-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine (PubChem CID 142425665) has the molecular formula C20H19F5N6O2S and a molecular weight of 502.47 g/mol. Its IUPAC name is N'-cyclopropylsulfanyl-N-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]-N'-methyl-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-cyclopropylsulfanyl-N-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]-N'-methyl-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine
• PubChem CID: 142425665
• Molecular Formula: C20H19F5N6O2S
• Molecular Weight: 502.47 g/mol
• Exact Mass: 502.12
• IUPAC Name: N'-cyclopropylsulfanyl-N-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]-N'-methyl-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine
• SMILES: CN(CC(Nc1ncc(-c2nnc(C(F)F)o2)cn1)c1ccc(OC(F)(F)F)cc1)SC1CC1
• InChI: InChI=1S/C20H19F5N6O2S/c1-31(34-14-6-7-14)10-15(11-2-4-13(5-3-11)33-20(23,24)25)28-19-26-8-12(9-27-19)17-29-30-18(32-17)16(21)22/h2-5,8-9,14-16H,6-7,10H2,1H3,(H,26,27,28)
• InChIKey: AVWJQDKOERNENJ-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 89.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.47
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-cyclopropylsulfanyl-N-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]-N'-methyl-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine?

The IUPAC name of N'-cyclopropylsulfanyl-N-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]-N'-methyl-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine (CID 142425665) is N'-cyclopropylsulfanyl-N-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]-N'-methyl-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine.

What is the SMILES notation for N'-cyclopropylsulfanyl-N-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]-N'-methyl-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine?

The canonical SMILES for N'-cyclopropylsulfanyl-N-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]-N'-methyl-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine is CN(CC(Nc1ncc(-c2nnc(C(F)F)o2)cn1)c1ccc(OC(F)(F)F)cc1)SC1CC1.

What is the InChIKey of N'-cyclopropylsulfanyl-N-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]-N'-methyl-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine?

The InChIKey is AVWJQDKOERNENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5N6O2S/c1-31(34-14-6-7-14)10-15(11-2-4-13(5-3-11)33-20(23,24)25)28-19-26-8-12(9-27-19)17-29-30-18(32-17)16(21)22/h2-5,8-9,14-16H,6-7,10H2,1H3,(H,26,27,28).

What are the key properties of N'-cyclopropylsulfanyl-N-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]-N'-methyl-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine?

N'-cyclopropylsulfanyl-N-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]-N'-methyl-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine has a molecular weight of 502.47 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-cyclopropylsulfanyl-N-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]-N'-methyl-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 142425665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).