5-[(3-amino-4-pyridinyl)sulfinylmethyl]-2-fluorobenzonitrile

C13H10FN3OS — CID 107885897

IUPAC5-[(3-amino-4-pyridinyl)sulfinylmethyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CS(=O)c2ccncc2N)ccc1F
InChIInChI=1S/C13H10FN3OS/c14-11-2-1-9(5-10(11)6-15)8-19(18)13-3-4-17-7-12(13)16/h1-5,7H,8,16H2
InChIKeyAQPJAAPIQDQUED-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.98
Rot. Bonds3

About 5-[(3-amino-4-pyridinyl)sulfinylmethyl]-2-fluorobenzonitrile

5-[(3-amino-4-pyridinyl)sulfinylmethyl]-2-fluorobenzonitrile (PubChem CID 107885897) has the molecular formula C13H10FN3OS and a molecular weight of 275.31 g/mol. Its IUPAC name is 5-[(3-amino-4-pyridinyl)sulfinylmethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(3-amino-4-pyridinyl)sulfinylmethyl]-2-fluorobenzonitrile
PubChem CID107885897
Molecular FormulaC13H10FN3OS
Molecular Weight275.31 g/mol
Exact Mass275.05
IUPAC Name5-[(3-amino-4-pyridinyl)sulfinylmethyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CS(=O)c2ccncc2N)ccc1F
InChIInChI=1S/C13H10FN3OS/c14-11-2-1-9(5-10(11)6-15)8-19(18)13-3-4-17-7-12(13)16/h1-5,7H,8,16H2
InChIKeyAQPJAAPIQDQUED-UHFFFAOYSA-N
XLogP1.98
TPSA79.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-amino-4-pyridinyl)sulfinylmethyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(3-amino-4-pyridinyl)sulfinylmethyl]-2-fluorobenzonitrile (CID 107885897) is 5-[(3-amino-4-pyridinyl)sulfinylmethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(3-amino-4-pyridinyl)sulfinylmethyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(3-amino-4-pyridinyl)sulfinylmethyl]-2-fluorobenzonitrile is N#Cc1cc(CS(=O)c2ccncc2N)ccc1F.
What is the InChIKey of 5-[(3-amino-4-pyridinyl)sulfinylmethyl]-2-fluorobenzonitrile?
The InChIKey is AQPJAAPIQDQUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3OS/c14-11-2-1-9(5-10(11)6-15)8-19(18)13-3-4-17-7-12(13)16/h1-5,7H,8,16H2.
What are the key properties of 5-[(3-amino-4-pyridinyl)sulfinylmethyl]-2-fluorobenzonitrile?
5-[(3-amino-4-pyridinyl)sulfinylmethyl]-2-fluorobenzonitrile has a molecular weight of 275.31 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-amino-4-pyridinyl)sulfinylmethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107885897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).