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

C20H17F6N7O — CID 118865482

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

[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[4-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 118865482) has the molecular formula C20H17F6N7O and a molecular weight of 485.39 g/mol. Its IUPAC name is [3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[4-fluoro-3-methyl-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-3-methyl-2-(triazol-2-yl)phenyl]methanone
• PubChem CID: 118865482
• Molecular Formula: C20H17F6N7O
• Molecular Weight: 485.39 g/mol
• Exact Mass: 485.14
• IUPAC Name: [3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[4-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone
• SMILES: Cc1c(F)ccc(C(=O)N2CCC(F)(F)C2CNc2ncc(C(F)(F)F)cn2)c1-n1nccn1
• InChI: InChI=1S/C20H17F6N7O/c1-11-14(21)3-2-13(16(11)33-30-5-6-31-33)17(34)32-7-4-19(22,23)15(32)10-29-18-27-8-12(9-28-18)20(24,25)26/h2-3,5-6,8-9,15H,4,7,10H2,1H3,(H,27,28,29)
• InChIKey: FRKAMZXRRXYWSS-UHFFFAOYSA-N
• XLogP: 3.49
• 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	485.39
LogP ≤ 5	3.49
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-3-methyl-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-3-methyl-2-(triazol-2-yl)phenyl]methanone (CID 118865482) is [3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[4-fluoro-3-methyl-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-3-methyl-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-3-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1c(F)ccc(C(=O)N2CCC(F)(F)C2CNc2ncc(C(F)(F)F)cn2)c1-n1nccn1.

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

The InChIKey is FRKAMZXRRXYWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6N7O/c1-11-14(21)3-2-13(16(11)33-30-5-6-31-33)17(34)32-7-4-19(22,23)15(32)10-29-18-27-8-12(9-28-18)20(24,25)26/h2-3,5-6,8-9,15H,4,7,10H2,1H3,(H,27,28,29).

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

[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[4-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 485.39 g/mol, XLogP of 3.49, 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-3-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118865482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).