N-[(1R)-1-(6-cyano-3-fluoro-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide

C12H16FN3OS — CID 170619230

IUPACN-[(1R)-1-(6-cyano-3-fluoro-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESC[C@@H](NS(=O)C(C)(C)C)c1nc(C#N)ccc1F
InChIInChI=1S/C12H16FN3OS/c1-8(16-18(17)12(2,3)4)11-10(13)6-5-9(7-14)15-11/h5-6,8,16H,1-4H3/t8-,18?/m1/s1
InChIKeyVGDOQIAURGQYMV-XENHGZCFSA-N
MW269.35 g/mol
LogP2.21
Rot. Bonds3

About N-[(1R)-1-(6-cyano-3-fluoro-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide

N-[(1R)-1-(6-cyano-3-fluoro-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 170619230) has the molecular formula C12H16FN3OS and a molecular weight of 269.35 g/mol. Its IUPAC name is N-[(1R)-1-(6-cyano-3-fluoro-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1R)-1-(6-cyano-3-fluoro-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide
PubChem CID170619230
Molecular FormulaC12H16FN3OS
Molecular Weight269.35 g/mol
Exact Mass269.10
IUPAC NameN-[(1R)-1-(6-cyano-3-fluoro-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESC[C@@H](NS(=O)C(C)(C)C)c1nc(C#N)ccc1F
InChIInChI=1S/C12H16FN3OS/c1-8(16-18(17)12(2,3)4)11-10(13)6-5-9(7-14)15-11/h5-6,8,16H,1-4H3/t8-,18?/m1/s1
InChIKeyVGDOQIAURGQYMV-XENHGZCFSA-N
XLogP2.21
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(6-cyano-3-fluoro-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1R)-1-(6-cyano-3-fluoro-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide (CID 170619230) is N-[(1R)-1-(6-cyano-3-fluoro-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1R)-1-(6-cyano-3-fluoro-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1R)-1-(6-cyano-3-fluoro-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide is C[C@@H](NS(=O)C(C)(C)C)c1nc(C#N)ccc1F.
What is the InChIKey of N-[(1R)-1-(6-cyano-3-fluoro-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is VGDOQIAURGQYMV-XENHGZCFSA-N. The full InChI is InChI=1S/C12H16FN3OS/c1-8(16-18(17)12(2,3)4)11-10(13)6-5-9(7-14)15-11/h5-6,8,16H,1-4H3/t8-,18?/m1/s1.
What are the key properties of N-[(1R)-1-(6-cyano-3-fluoro-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide?
N-[(1R)-1-(6-cyano-3-fluoro-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 269.35 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(6-cyano-3-fluoro-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 170619230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).