2-[(3R,6R)-1-[2-fluoro-6-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile

C21H19FN6OS — CID 118167427

IUPAC2-[(3R,6R)-1-[2-fluoro-6-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile
SMILESC[C@@H]1CC[C@@H](Sc2cc(C#N)ccn2)CN1C(=O)c1c(F)cccc1-n1nccn1
InChIInChI=1S/C21H19FN6OS/c1-14-5-6-16(30-19-11-15(12-23)7-8-24-19)13-27(14)21(29)20-17(22)3-2-4-18(20)28-25-9-10-26-28/h2-4,7-11,14,16H,5-6,13H2,1H3/t14-,16-/m1/s1
InChIKeyCRHHIKHIZQWJSN-GDBMZVCRSA-N
MW422.49 g/mol
LogP3.46
Rot. Bonds4

About 2-[(3R,6R)-1-[2-fluoro-6-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile

2-[(3R,6R)-1-[2-fluoro-6-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile (PubChem CID 118167427) has the molecular formula C21H19FN6OS and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[(3R,6R)-1-[2-fluoro-6-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3R,6R)-1-[2-fluoro-6-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile
PubChem CID118167427
Molecular FormulaC21H19FN6OS
Molecular Weight422.49 g/mol
Exact Mass422.13
IUPAC Name2-[(3R,6R)-1-[2-fluoro-6-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile
SMILESC[C@@H]1CC[C@@H](Sc2cc(C#N)ccn2)CN1C(=O)c1c(F)cccc1-n1nccn1
InChIInChI=1S/C21H19FN6OS/c1-14-5-6-16(30-19-11-15(12-23)7-8-24-19)13-27(14)21(29)20-17(22)3-2-4-18(20)28-25-9-10-26-28/h2-4,7-11,14,16H,5-6,13H2,1H3/t14-,16-/m1/s1
InChIKeyCRHHIKHIZQWJSN-GDBMZVCRSA-N
XLogP3.46
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-1-[2-fluoro-6-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile?
The IUPAC name of 2-[(3R,6R)-1-[2-fluoro-6-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile (CID 118167427) is 2-[(3R,6R)-1-[2-fluoro-6-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3R,6R)-1-[2-fluoro-6-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile?
The canonical SMILES for 2-[(3R,6R)-1-[2-fluoro-6-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile is C[C@@H]1CC[C@@H](Sc2cc(C#N)ccn2)CN1C(=O)c1c(F)cccc1-n1nccn1.
What is the InChIKey of 2-[(3R,6R)-1-[2-fluoro-6-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile?
The InChIKey is CRHHIKHIZQWJSN-GDBMZVCRSA-N. The full InChI is InChI=1S/C21H19FN6OS/c1-14-5-6-16(30-19-11-15(12-23)7-8-24-19)13-27(14)21(29)20-17(22)3-2-4-18(20)28-25-9-10-26-28/h2-4,7-11,14,16H,5-6,13H2,1H3/t14-,16-/m1/s1.
What are the key properties of 2-[(3R,6R)-1-[2-fluoro-6-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile?
2-[(3R,6R)-1-[2-fluoro-6-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile has a molecular weight of 422.49 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-1-[2-fluoro-6-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile is sourced from PubChem (CID 118167427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).