3-(aminomethyl)-1-[[6-(trifluoromethoxy)-3-pyridinyl]sulfinyl]pyrrolidin-3-ol;2-fluoro-4-hydroxybenzonitrile

C18H18F4N4O4S — CID 142309470

IUPAC3-(aminomethyl)-1-[[6-(trifluoromethoxy)-3-pyridinyl]sulfinyl]pyrrolidin-3-ol;2-fluoro-4-hydroxybenzonitrile
SMILESN#Cc1ccc(O)cc1F.NCC1(O)CCN(S(=O)c2ccc(OC(F)(F)F)nc2)C1
InChIInChI=1S/C11H14F3N3O3S.C7H4FNO/c12-11(13,14)20-9-2-1-8(5-16-9)21(19)17-4-3-10(18,6-15)7-17;8-7-3-6(10)2-1-5(7)4-9/h1-2,5,18H,3-4,6-7,15H2;1-3,10H
InChIKeySBLUPTWGYBDCNX-UHFFFAOYSA-N
MW462.43 g/mol
LogP1.80
Rot. Bonds4

About 3-(aminomethyl)-1-[[6-(trifluoromethoxy)-3-pyridinyl]sulfinyl]pyrrolidin-3-ol;2-fluoro-4-hydroxybenzonitrile

3-(aminomethyl)-1-[[6-(trifluoromethoxy)-3-pyridinyl]sulfinyl]pyrrolidin-3-ol;2-fluoro-4-hydroxybenzonitrile (PubChem CID 142309470) has the molecular formula C18H18F4N4O4S and a molecular weight of 462.43 g/mol. Its IUPAC name is 3-(aminomethyl)-1-[[6-(trifluoromethoxy)-3-pyridinyl]sulfinyl]pyrrolidin-3-ol;2-fluoro-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-(aminomethyl)-1-[[6-(trifluoromethoxy)-3-pyridinyl]sulfinyl]pyrrolidin-3-ol;2-fluoro-4-hydroxybenzonitrile
PubChem CID142309470
Molecular FormulaC18H18F4N4O4S
Molecular Weight462.43 g/mol
Exact Mass462.10
IUPAC Name3-(aminomethyl)-1-[[6-(trifluoromethoxy)-3-pyridinyl]sulfinyl]pyrrolidin-3-ol;2-fluoro-4-hydroxybenzonitrile
SMILESN#Cc1ccc(O)cc1F.NCC1(O)CCN(S(=O)c2ccc(OC(F)(F)F)nc2)C1
InChIInChI=1S/C11H14F3N3O3S.C7H4FNO/c12-11(13,14)20-9-2-1-8(5-16-9)21(19)17-4-3-10(18,6-15)7-17;8-7-3-6(10)2-1-5(7)4-9/h1-2,5,18H,3-4,6-7,15H2;1-3,10H
InChIKeySBLUPTWGYBDCNX-UHFFFAOYSA-N
XLogP1.80
TPSA132.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-[[6-(trifluoromethoxy)-3-pyridinyl]sulfinyl]pyrrolidin-3-ol;2-fluoro-4-hydroxybenzonitrile?
The IUPAC name of 3-(aminomethyl)-1-[[6-(trifluoromethoxy)-3-pyridinyl]sulfinyl]pyrrolidin-3-ol;2-fluoro-4-hydroxybenzonitrile (CID 142309470) is 3-(aminomethyl)-1-[[6-(trifluoromethoxy)-3-pyridinyl]sulfinyl]pyrrolidin-3-ol;2-fluoro-4-hydroxybenzonitrile.
What is the SMILES notation for 3-(aminomethyl)-1-[[6-(trifluoromethoxy)-3-pyridinyl]sulfinyl]pyrrolidin-3-ol;2-fluoro-4-hydroxybenzonitrile?
The canonical SMILES for 3-(aminomethyl)-1-[[6-(trifluoromethoxy)-3-pyridinyl]sulfinyl]pyrrolidin-3-ol;2-fluoro-4-hydroxybenzonitrile is N#Cc1ccc(O)cc1F.NCC1(O)CCN(S(=O)c2ccc(OC(F)(F)F)nc2)C1.
What is the InChIKey of 3-(aminomethyl)-1-[[6-(trifluoromethoxy)-3-pyridinyl]sulfinyl]pyrrolidin-3-ol;2-fluoro-4-hydroxybenzonitrile?
The InChIKey is SBLUPTWGYBDCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3S.C7H4FNO/c12-11(13,14)20-9-2-1-8(5-16-9)21(19)17-4-3-10(18,6-15)7-17;8-7-3-6(10)2-1-5(7)4-9/h1-2,5,18H,3-4,6-7,15H2;1-3,10H.
What are the key properties of 3-(aminomethyl)-1-[[6-(trifluoromethoxy)-3-pyridinyl]sulfinyl]pyrrolidin-3-ol;2-fluoro-4-hydroxybenzonitrile?
3-(aminomethyl)-1-[[6-(trifluoromethoxy)-3-pyridinyl]sulfinyl]pyrrolidin-3-ol;2-fluoro-4-hydroxybenzonitrile has a molecular weight of 462.43 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-[[6-(trifluoromethoxy)-3-pyridinyl]sulfinyl]pyrrolidin-3-ol;2-fluoro-4-hydroxybenzonitrile is sourced from PubChem (CID 142309470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).