2-[1-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine

C19H21F3N4O3S — CID 133446162

IUPAC2-[1-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine
SMILESO=S(=O)(c1ccc(N2CCC(Oc3ccc(C(F)(F)F)cn3)C2)nc1)N1CCCC1
InChIInChI=1S/C19H21F3N4O3S/c20-19(21,22)14-3-6-18(24-11-14)29-15-7-10-25(13-15)17-5-4-16(12-23-17)30(27,28)26-8-1-2-9-26/h3-6,11-12,15H,1-2,7-10,13H2
InChIKeyXEOIWFKRQQNWRR-UHFFFAOYSA-N
MW442.46 g/mol
LogP2.94
Rot. Bonds5

About 2-[1-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine

2-[1-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine (PubChem CID 133446162) has the molecular formula C19H21F3N4O3S and a molecular weight of 442.46 g/mol. Its IUPAC name is 2-[1-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[1-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine
PubChem CID133446162
Molecular FormulaC19H21F3N4O3S
Molecular Weight442.46 g/mol
Exact Mass442.13
IUPAC Name2-[1-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine
SMILESO=S(=O)(c1ccc(N2CCC(Oc3ccc(C(F)(F)F)cn3)C2)nc1)N1CCCC1
InChIInChI=1S/C19H21F3N4O3S/c20-19(21,22)14-3-6-18(24-11-14)29-15-7-10-25(13-15)17-5-4-16(12-23-17)30(27,28)26-8-1-2-9-26/h3-6,11-12,15H,1-2,7-10,13H2
InChIKeyXEOIWFKRQQNWRR-UHFFFAOYSA-N
XLogP2.94
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[1-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine (CID 133446162) is 2-[1-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[1-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[1-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine is O=S(=O)(c1ccc(N2CCC(Oc3ccc(C(F)(F)F)cn3)C2)nc1)N1CCCC1.
What is the InChIKey of 2-[1-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine?
The InChIKey is XEOIWFKRQQNWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3S/c20-19(21,22)14-3-6-18(24-11-14)29-15-7-10-25(13-15)17-5-4-16(12-23-17)30(27,28)26-8-1-2-9-26/h3-6,11-12,15H,1-2,7-10,13H2.
What are the key properties of 2-[1-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine?
2-[1-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine has a molecular weight of 442.46 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 133446162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).