[3,4-difluoro-2-(triazol-2-yl)phenyl]-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methanone

C19H14F7N7O — CID 118865524

About [3,4-difluoro-2-(triazol-2-yl)phenyl]-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methanone

[3,4-difluoro-2-(triazol-2-yl)phenyl]-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methanone (PubChem CID 118865524) has the molecular formula C19H14F7N7O and a molecular weight of 489.36 g/mol. Its IUPAC name is [3,4-difluoro-2-(triazol-2-yl)phenyl]-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3,4-difluoro-2-(triazol-2-yl)phenyl]-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methanone
• PubChem CID: 118865524
• Molecular Formula: C19H14F7N7O
• Molecular Weight: 489.36 g/mol
• Exact Mass: 489.11
• IUPAC Name: [3,4-difluoro-2-(triazol-2-yl)phenyl]-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methanone
• SMILES: O=C(c1ccc(F)c(F)c1-n1nccn1)N1CCC(F)(F)C1CNc1ncc(C(F)(F)F)cn1
• InChI: InChI=1S/C19H14F7N7O/c20-12-2-1-11(15(14(12)21)33-30-4-5-31-33)16(34)32-6-3-18(22,23)13(32)9-29-17-27-7-10(8-28-17)19(24,25)26/h1-2,4-5,7-8,13H,3,6,9H2,(H,27,28,29)
• InChIKey: INUFSEAIASYJHV-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.36
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3,4-difluoro-2-(triazol-2-yl)phenyl]-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methanone?

The IUPAC name of [3,4-difluoro-2-(triazol-2-yl)phenyl]-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methanone (CID 118865524) is [3,4-difluoro-2-(triazol-2-yl)phenyl]-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for [3,4-difluoro-2-(triazol-2-yl)phenyl]-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methanone?

The canonical SMILES for [3,4-difluoro-2-(triazol-2-yl)phenyl]-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methanone is O=C(c1ccc(F)c(F)c1-n1nccn1)N1CCC(F)(F)C1CNc1ncc(C(F)(F)F)cn1.

What is the InChIKey of [3,4-difluoro-2-(triazol-2-yl)phenyl]-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methanone?

The InChIKey is INUFSEAIASYJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F7N7O/c20-12-2-1-11(15(14(12)21)33-30-4-5-31-33)16(34)32-6-3-18(22,23)13(32)9-29-17-27-7-10(8-28-17)19(24,25)26/h1-2,4-5,7-8,13H,3,6,9H2,(H,27,28,29).

What are the key properties of [3,4-difluoro-2-(triazol-2-yl)phenyl]-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methanone?

[3,4-difluoro-2-(triazol-2-yl)phenyl]-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 489.36 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-difluoro-2-(triazol-2-yl)phenyl]-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118865524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).