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

C19H15F6N7O — CID 130316474

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

[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone (PubChem CID 130316474) has the molecular formula C19H15F6N7O and a molecular weight of 471.37 g/mol. Its IUPAC name is [3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone
• PubChem CID: 130316474
• Molecular Formula: C19H15F6N7O
• Molecular Weight: 471.37 g/mol
• Exact Mass: 471.12
• IUPAC Name: [3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone
• SMILES: O=C(c1ccc(F)cc1-n1nccn1)N1CCC(F)(F)C1CNc1ncc(C(F)(F)F)cn1
• InChI: InChI=1S/C19H15F6N7O/c20-12-1-2-13(14(7-12)32-29-4-5-30-32)16(33)31-6-3-18(21,22)15(31)10-28-17-26-8-11(9-27-17)19(23,24)25/h1-2,4-5,7-9,15H,3,6,10H2,(H,26,27,28)
• InChIKey: OZUPRRILFSKYRN-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.37
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone (CID 130316474) is [3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone.

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

The canonical SMILES for [3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone is O=C(c1ccc(F)cc1-n1nccn1)N1CCC(F)(F)C1CNc1ncc(C(F)(F)F)cn1.

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

The InChIKey is OZUPRRILFSKYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F6N7O/c20-12-1-2-13(14(7-12)32-29-4-5-30-32)16(33)31-6-3-18(21,22)15(31)10-28-17-26-8-11(9-27-17)19(23,24)25/h1-2,4-5,7-9,15H,3,6,10H2,(H,26,27,28).

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

[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 471.37 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 130316474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).