[2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]methanone

C21H16F7N5O — CID 147927066

About [2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]methanone

[2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]methanone (PubChem CID 147927066) has the molecular formula C21H16F7N5O and a molecular weight of 487.38 g/mol. Its IUPAC name is [2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]methanone
• PubChem CID: 147927066
• Molecular Formula: C21H16F7N5O
• Molecular Weight: 487.38 g/mol
• Exact Mass: 487.12
• IUPAC Name: [2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]methanone
• SMILES: O=C(c1c(-n2nccn2)ccc(F)c1F)N1CCC(F)(F)[C@H]1CCc1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C21H16F7N5O/c22-14-4-5-15(33-30-8-9-31-33)17(18(14)23)19(34)32-10-7-20(24,25)16(32)6-3-13-2-1-12(11-29-13)21(26,27)28/h1-2,4-5,8-9,11,16H,3,6-7,10H2/t16-/m1/s1
• InChIKey: IJDDAXTXMLWEOD-MRXNPFEDSA-N
• XLogP: 4.44
• TPSA: 63.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.38
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]methanone?

The IUPAC name of [2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]methanone (CID 147927066) is [2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for [2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]methanone?

The canonical SMILES for [2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]methanone is O=C(c1c(-n2nccn2)ccc(F)c1F)N1CCC(F)(F)[C@H]1CCc1ccc(C(F)(F)F)cn1.

What is the InChIKey of [2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]methanone?

The InChIKey is IJDDAXTXMLWEOD-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H16F7N5O/c22-14-4-5-15(33-30-8-9-31-33)17(18(14)23)19(34)32-10-7-20(24,25)16(32)6-3-13-2-1-12(11-29-13)21(26,27)28/h1-2,4-5,8-9,11,16H,3,6-7,10H2/t16-/m1/s1.

What are the key properties of [2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]methanone?

[2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]methanone has a molecular weight of 487.38 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 147927066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).