2-[1-[(2,5-difluorophenyl)methylsulfonyl]piperidin-3-yl]oxypyridine-4-carbonitrile

C18H17F2N3O3S — CID 122243450

IUPAC2-[1-[(2,5-difluorophenyl)methylsulfonyl]piperidin-3-yl]oxypyridine-4-carbonitrile
SMILESN#Cc1ccnc(OC2CCCN(S(=O)(=O)Cc3cc(F)ccc3F)C2)c1
InChIInChI=1S/C18H17F2N3O3S/c19-15-3-4-17(20)14(9-15)12-27(24,25)23-7-1-2-16(11-23)26-18-8-13(10-21)5-6-22-18/h3-6,8-9,16H,1-2,7,11-12H2
InChIKeyMXJXKBUOMMKNAY-UHFFFAOYSA-N
MW393.42 g/mol
LogP2.60
Rot. Bonds5

About 2-[1-[(2,5-difluorophenyl)methylsulfonyl]piperidin-3-yl]oxypyridine-4-carbonitrile

2-[1-[(2,5-difluorophenyl)methylsulfonyl]piperidin-3-yl]oxypyridine-4-carbonitrile (PubChem CID 122243450) has the molecular formula C18H17F2N3O3S and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-[1-[(2,5-difluorophenyl)methylsulfonyl]piperidin-3-yl]oxypyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[1-[(2,5-difluorophenyl)methylsulfonyl]piperidin-3-yl]oxypyridine-4-carbonitrile
PubChem CID122243450
Molecular FormulaC18H17F2N3O3S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Name2-[1-[(2,5-difluorophenyl)methylsulfonyl]piperidin-3-yl]oxypyridine-4-carbonitrile
SMILESN#Cc1ccnc(OC2CCCN(S(=O)(=O)Cc3cc(F)ccc3F)C2)c1
InChIInChI=1S/C18H17F2N3O3S/c19-15-3-4-17(20)14(9-15)12-27(24,25)23-7-1-2-16(11-23)26-18-8-13(10-21)5-6-22-18/h3-6,8-9,16H,1-2,7,11-12H2
InChIKeyMXJXKBUOMMKNAY-UHFFFAOYSA-N
XLogP2.60
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,5-difluorophenyl)methylsulfonyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The IUPAC name of 2-[1-[(2,5-difluorophenyl)methylsulfonyl]piperidin-3-yl]oxypyridine-4-carbonitrile (CID 122243450) is 2-[1-[(2,5-difluorophenyl)methylsulfonyl]piperidin-3-yl]oxypyridine-4-carbonitrile.
What is the SMILES notation for 2-[1-[(2,5-difluorophenyl)methylsulfonyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The canonical SMILES for 2-[1-[(2,5-difluorophenyl)methylsulfonyl]piperidin-3-yl]oxypyridine-4-carbonitrile is N#Cc1ccnc(OC2CCCN(S(=O)(=O)Cc3cc(F)ccc3F)C2)c1.
What is the InChIKey of 2-[1-[(2,5-difluorophenyl)methylsulfonyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The InChIKey is MXJXKBUOMMKNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O3S/c19-15-3-4-17(20)14(9-15)12-27(24,25)23-7-1-2-16(11-23)26-18-8-13(10-21)5-6-22-18/h3-6,8-9,16H,1-2,7,11-12H2.
What are the key properties of 2-[1-[(2,5-difluorophenyl)methylsulfonyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
2-[1-[(2,5-difluorophenyl)methylsulfonyl]piperidin-3-yl]oxypyridine-4-carbonitrile has a molecular weight of 393.42 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,5-difluorophenyl)methylsulfonyl]piperidin-3-yl]oxypyridine-4-carbonitrile is sourced from PubChem (CID 122243450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).