[(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]pyrrolidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone

C22H17F6N5O — CID 157267037

About [(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]pyrrolidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone

[(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]pyrrolidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 157267037) has the molecular formula C22H17F6N5O and a molecular weight of 481.40 g/mol. Its IUPAC name is [(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]pyrrolidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

• Compound Name: [(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]pyrrolidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone
• PubChem CID: 157267037
• Molecular Formula: C22H17F6N5O
• Molecular Weight: 481.40 g/mol
• Exact Mass: 481.13
• IUPAC Name: [(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]pyrrolidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone
• SMILES: O=C(c1ccc(F)cc1-c1ncccn1)N1CCC(F)(F)[C@H]1CCc1ncc(C(F)(F)F)cn1
• InChI: InChI=1S/C22H17F6N5O/c23-14-2-3-15(16(10-14)19-29-7-1-8-30-19)20(34)33-9-6-21(24,25)17(33)4-5-18-31-11-13(12-32-18)22(26,27)28/h1-3,7-8,10-12,17H,4-6,9H2/t17-/m1/s1
• InChIKey: AYCOBTNSRIGVKE-QGZVFWFLSA-N
• XLogP: 4.57
• TPSA: 71.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.40
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]pyrrolidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone?

The IUPAC name of [(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]pyrrolidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone (CID 157267037) is [(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]pyrrolidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone.

What is the SMILES notation for [(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]pyrrolidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone?

The canonical SMILES for [(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]pyrrolidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone is O=C(c1ccc(F)cc1-c1ncccn1)N1CCC(F)(F)[C@H]1CCc1ncc(C(F)(F)F)cn1.

What is the InChIKey of [(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]pyrrolidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone?

The InChIKey is AYCOBTNSRIGVKE-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H17F6N5O/c23-14-2-3-15(16(10-14)19-29-7-1-8-30-19)20(34)33-9-6-21(24,25)17(33)4-5-18-31-11-13(12-32-18)22(26,27)28/h1-3,7-8,10-12,17H,4-6,9H2/t17-/m1/s1.

What are the key properties of [(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]pyrrolidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone?

[(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]pyrrolidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 481.40 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]pyrrolidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 157267037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).