7-(3,3-difluoropyrrolidin-1-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidine

C19H16F8N6O — CID 91663292

About 7-(3,3-difluoropyrrolidin-1-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidine

7-(3,3-difluoropyrrolidin-1-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidine (PubChem CID 91663292) has the molecular formula C19H16F8N6O and a molecular weight of 496.36 g/mol. Its IUPAC name is 7-(3,3-difluoropyrrolidin-1-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidine.

Molecular Properties

• Compound Name: 7-(3,3-difluoropyrrolidin-1-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidine
• PubChem CID: 91663292
• Molecular Formula: C19H16F8N6O
• Molecular Weight: 496.36 g/mol
• Exact Mass: 496.13
• IUPAC Name: 7-(3,3-difluoropyrrolidin-1-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidine
• SMILES: C[C@H](Oc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3C(F)(F)F)c2n1)C(F)(F)F
• InChI: InChI=1S/C19H16F8N6O/c1-10(18(22,23)24)34-16-28-14(32-7-6-17(20,21)9-32)13-15(29-16)33(31-30-13)8-11-4-2-3-5-12(11)19(25,26)27/h2-5,10H,6-9H2,1H3/t10-/m0/s1
• InChIKey: BNKLPGVSEFVERY-JTQLQIEISA-N
• XLogP: 4.46
• TPSA: 68.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.36
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(3,3-difluoropyrrolidin-1-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidine?

The IUPAC name of 7-(3,3-difluoropyrrolidin-1-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidine (CID 91663292) is 7-(3,3-difluoropyrrolidin-1-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidine.

What is the SMILES notation for 7-(3,3-difluoropyrrolidin-1-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidine?

The canonical SMILES for 7-(3,3-difluoropyrrolidin-1-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidine is C[C@H](Oc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3C(F)(F)F)c2n1)C(F)(F)F.

What is the InChIKey of 7-(3,3-difluoropyrrolidin-1-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidine?

The InChIKey is BNKLPGVSEFVERY-JTQLQIEISA-N. The full InChI is InChI=1S/C19H16F8N6O/c1-10(18(22,23)24)34-16-28-14(32-7-6-17(20,21)9-32)13-15(29-16)33(31-30-13)8-11-4-2-3-5-12(11)19(25,26)27/h2-5,10H,6-9H2,1H3/t10-/m0/s1.

What are the key properties of 7-(3,3-difluoropyrrolidin-1-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidine?

7-(3,3-difluoropyrrolidin-1-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidine has a molecular weight of 496.36 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,3-difluoropyrrolidin-1-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidine is sourced from PubChem (CID 91663292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).