2-[(3R,6R)-6-methyl-1-[2-(1-methylpyrazol-4-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile

C23H23N5OS — CID 118167430

IUPAC2-[(3R,6R)-6-methyl-1-[2-(1-methylpyrazol-4-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile
SMILESC[C@@H]1CC[C@@H](Sc2cc(C#N)ccn2)CN1C(=O)c1ccccc1-c1cnn(C)c1
InChIInChI=1S/C23H23N5OS/c1-16-7-8-19(30-22-11-17(12-24)9-10-25-22)15-28(16)23(29)21-6-4-3-5-20(21)18-13-26-27(2)14-18/h3-6,9-11,13-14,16,19H,7-8,15H2,1-2H3/t16-,19-/m1/s1
InChIKeySZNZDCDBKMQXOI-VQIMIIECSA-N
MW417.54 g/mol
LogP4.14
Rot. Bonds4

About 2-[(3R,6R)-6-methyl-1-[2-(1-methylpyrazol-4-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile

2-[(3R,6R)-6-methyl-1-[2-(1-methylpyrazol-4-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile (PubChem CID 118167430) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is 2-[(3R,6R)-6-methyl-1-[2-(1-methylpyrazol-4-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3R,6R)-6-methyl-1-[2-(1-methylpyrazol-4-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile
PubChem CID118167430
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC Name2-[(3R,6R)-6-methyl-1-[2-(1-methylpyrazol-4-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile
SMILESC[C@@H]1CC[C@@H](Sc2cc(C#N)ccn2)CN1C(=O)c1ccccc1-c1cnn(C)c1
InChIInChI=1S/C23H23N5OS/c1-16-7-8-19(30-22-11-17(12-24)9-10-25-22)15-28(16)23(29)21-6-4-3-5-20(21)18-13-26-27(2)14-18/h3-6,9-11,13-14,16,19H,7-8,15H2,1-2H3/t16-,19-/m1/s1
InChIKeySZNZDCDBKMQXOI-VQIMIIECSA-N
XLogP4.14
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-6-methyl-1-[2-(1-methylpyrazol-4-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile?
The IUPAC name of 2-[(3R,6R)-6-methyl-1-[2-(1-methylpyrazol-4-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile (CID 118167430) is 2-[(3R,6R)-6-methyl-1-[2-(1-methylpyrazol-4-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3R,6R)-6-methyl-1-[2-(1-methylpyrazol-4-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile?
The canonical SMILES for 2-[(3R,6R)-6-methyl-1-[2-(1-methylpyrazol-4-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile is C[C@@H]1CC[C@@H](Sc2cc(C#N)ccn2)CN1C(=O)c1ccccc1-c1cnn(C)c1.
What is the InChIKey of 2-[(3R,6R)-6-methyl-1-[2-(1-methylpyrazol-4-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile?
The InChIKey is SZNZDCDBKMQXOI-VQIMIIECSA-N. The full InChI is InChI=1S/C23H23N5OS/c1-16-7-8-19(30-22-11-17(12-24)9-10-25-22)15-28(16)23(29)21-6-4-3-5-20(21)18-13-26-27(2)14-18/h3-6,9-11,13-14,16,19H,7-8,15H2,1-2H3/t16-,19-/m1/s1.
What are the key properties of 2-[(3R,6R)-6-methyl-1-[2-(1-methylpyrazol-4-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile?
2-[(3R,6R)-6-methyl-1-[2-(1-methylpyrazol-4-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile has a molecular weight of 417.54 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-6-methyl-1-[2-(1-methylpyrazol-4-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile is sourced from PubChem (CID 118167430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).