6-[(3S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4,4-difluoropyrrolidin-3-yl]oxy-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine

C17H11ClF8N6O — CID 170709419

About 6-[(3S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4,4-difluoropyrrolidin-3-yl]oxy-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine

6-[(3S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4,4-difluoropyrrolidin-3-yl]oxy-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine (PubChem CID 170709419) has the molecular formula C17H11ClF8N6O and a molecular weight of 502.75 g/mol. Its IUPAC name is 6-[(3S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4,4-difluoropyrrolidin-3-yl]oxy-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine.

Molecular Properties

• Compound Name: 6-[(3S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4,4-difluoropyrrolidin-3-yl]oxy-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine
• PubChem CID: 170709419
• Molecular Formula: C17H11ClF8N6O
• Molecular Weight: 502.75 g/mol
• Exact Mass: 502.06
• IUPAC Name: 6-[(3S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4,4-difluoropyrrolidin-3-yl]oxy-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine
• SMILES: FC(F)(F)Cn1ncc2cnc(O[C@H]3CN(c4cc(Cl)nc(C(F)(F)F)n4)CC3(F)F)cc21
• InChI: InChI=1S/C17H11ClF8N6O/c18-11-2-12(30-14(29-11)17(24,25)26)31-5-10(15(19,20)6-31)33-13-1-9-8(3-27-13)4-28-32(9)7-16(21,22)23/h1-4,10H,5-7H2/t10-/m0/s1
• InChIKey: NESDFWYUQQKHGB-JTQLQIEISA-N
• XLogP: 4.36
• TPSA: 68.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.75
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4,4-difluoropyrrolidin-3-yl]oxy-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine?

The IUPAC name of 6-[(3S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4,4-difluoropyrrolidin-3-yl]oxy-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine (CID 170709419) is 6-[(3S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4,4-difluoropyrrolidin-3-yl]oxy-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine.

What is the SMILES notation for 6-[(3S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4,4-difluoropyrrolidin-3-yl]oxy-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine?

The canonical SMILES for 6-[(3S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4,4-difluoropyrrolidin-3-yl]oxy-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine is FC(F)(F)Cn1ncc2cnc(O[C@H]3CN(c4cc(Cl)nc(C(F)(F)F)n4)CC3(F)F)cc21.

What is the InChIKey of 6-[(3S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4,4-difluoropyrrolidin-3-yl]oxy-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine?

The InChIKey is NESDFWYUQQKHGB-JTQLQIEISA-N. The full InChI is InChI=1S/C17H11ClF8N6O/c18-11-2-12(30-14(29-11)17(24,25)26)31-5-10(15(19,20)6-31)33-13-1-9-8(3-27-13)4-28-32(9)7-16(21,22)23/h1-4,10H,5-7H2/t10-/m0/s1.

What are the key properties of 6-[(3S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4,4-difluoropyrrolidin-3-yl]oxy-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine?

6-[(3S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4,4-difluoropyrrolidin-3-yl]oxy-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine has a molecular weight of 502.75 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4,4-difluoropyrrolidin-3-yl]oxy-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 170709419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).