4-[[(3S)-1-[1-(6-methoxy-2-pyridinyl)ethyl]pyrrolidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridine;sulfane

C20H26F3N3OS — CID 161445999

IUPAC4-[[(3S)-1-[1-(6-methoxy-2-pyridinyl)ethyl]pyrrolidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridine;sulfane
SMILESCOc1cccc(C(C)N2CC[C@H](Cc3cc(C)nc(C(F)(F)F)c3)C2)n1.S
InChIInChI=1S/C20H24F3N3O.H2S/c1-13-9-16(11-18(24-13)20(21,22)23)10-15-7-8-26(12-15)14(2)17-5-4-6-19(25-17)27-3;/h4-6,9,11,14-15H,7-8,10,12H2,1-3H3;1H2/t14?,15-;/m1./s1
InChIKeyVZWYBYIMEPNXPY-NUNOUFIPSA-N
MW413.51 g/mol
LogP4.55
Rot. Bonds5

About 4-[[(3S)-1-[1-(6-methoxy-2-pyridinyl)ethyl]pyrrolidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridine;sulfane

4-[[(3S)-1-[1-(6-methoxy-2-pyridinyl)ethyl]pyrrolidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridine;sulfane (PubChem CID 161445999) has the molecular formula C20H26F3N3OS and a molecular weight of 413.51 g/mol. Its IUPAC name is 4-[[(3S)-1-[1-(6-methoxy-2-pyridinyl)ethyl]pyrrolidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridine;sulfane.

Molecular Properties

Compound Name4-[[(3S)-1-[1-(6-methoxy-2-pyridinyl)ethyl]pyrrolidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridine;sulfane
PubChem CID161445999
Molecular FormulaC20H26F3N3OS
Molecular Weight413.51 g/mol
Exact Mass413.17
IUPAC Name4-[[(3S)-1-[1-(6-methoxy-2-pyridinyl)ethyl]pyrrolidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridine;sulfane
SMILESCOc1cccc(C(C)N2CC[C@H](Cc3cc(C)nc(C(F)(F)F)c3)C2)n1.S
InChIInChI=1S/C20H24F3N3O.H2S/c1-13-9-16(11-18(24-13)20(21,22)23)10-15-7-8-26(12-15)14(2)17-5-4-6-19(25-17)27-3;/h4-6,9,11,14-15H,7-8,10,12H2,1-3H3;1H2/t14?,15-;/m1./s1
InChIKeyVZWYBYIMEPNXPY-NUNOUFIPSA-N
XLogP4.55
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1-[1-(6-methoxy-2-pyridinyl)ethyl]pyrrolidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridine;sulfane?
The IUPAC name of 4-[[(3S)-1-[1-(6-methoxy-2-pyridinyl)ethyl]pyrrolidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridine;sulfane (CID 161445999) is 4-[[(3S)-1-[1-(6-methoxy-2-pyridinyl)ethyl]pyrrolidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridine;sulfane.
What is the SMILES notation for 4-[[(3S)-1-[1-(6-methoxy-2-pyridinyl)ethyl]pyrrolidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridine;sulfane?
The canonical SMILES for 4-[[(3S)-1-[1-(6-methoxy-2-pyridinyl)ethyl]pyrrolidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridine;sulfane is COc1cccc(C(C)N2CC[C@H](Cc3cc(C)nc(C(F)(F)F)c3)C2)n1.S.
What is the InChIKey of 4-[[(3S)-1-[1-(6-methoxy-2-pyridinyl)ethyl]pyrrolidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridine;sulfane?
The InChIKey is VZWYBYIMEPNXPY-NUNOUFIPSA-N. The full InChI is InChI=1S/C20H24F3N3O.H2S/c1-13-9-16(11-18(24-13)20(21,22)23)10-15-7-8-26(12-15)14(2)17-5-4-6-19(25-17)27-3;/h4-6,9,11,14-15H,7-8,10,12H2,1-3H3;1H2/t14?,15-;/m1./s1.
What are the key properties of 4-[[(3S)-1-[1-(6-methoxy-2-pyridinyl)ethyl]pyrrolidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridine;sulfane?
4-[[(3S)-1-[1-(6-methoxy-2-pyridinyl)ethyl]pyrrolidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridine;sulfane has a molecular weight of 413.51 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1-[1-(6-methoxy-2-pyridinyl)ethyl]pyrrolidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridine;sulfane is sourced from PubChem (CID 161445999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).