4-[4-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile

C17H21F2N5OS — CID 155975964

IUPAC4-[4-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(N2CCC(C(=O)N3CCC(F)(F)CC3)CC2)n1
InChIInChI=1S/C17H21F2N5OS/c1-26-16-21-11-13(10-20)14(22-16)23-6-2-12(3-7-23)15(25)24-8-4-17(18,19)5-9-24/h11-12H,2-9H2,1H3
InChIKeyMYGDTVLAFDJRKY-UHFFFAOYSA-N
MW381.45 g/mol
LogP2.54
Rot. Bonds3

About 4-[4-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile

4-[4-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 155975964) has the molecular formula C17H21F2N5OS and a molecular weight of 381.45 g/mol. Its IUPAC name is 4-[4-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID155975964
Molecular FormulaC17H21F2N5OS
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Name4-[4-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(N2CCC(C(=O)N3CCC(F)(F)CC3)CC2)n1
InChIInChI=1S/C17H21F2N5OS/c1-26-16-21-11-13(10-20)14(22-16)23-6-2-12(3-7-23)15(25)24-8-4-17(18,19)5-9-24/h11-12H,2-9H2,1H3
InChIKeyMYGDTVLAFDJRKY-UHFFFAOYSA-N
XLogP2.54
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[[2-Methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 155280271
4-methyl-N-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-propylhexanamide
CID 155299367
2-(Methylsulfanyl)-4-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine-5-carbonitrile
CID 154580579
4-[4-(4,4-Difluoropiperidine-1-carbonyl)piperidin-1-yl]-5-fluoropyrimidine
CID 155974159
2-[4-(4,4-Difluoropiperidine-1-carbonyl)piperidin-1-yl]-5-fluoropyrimidine
CID 155975784
4-[4-(4,4-Difluoropiperidine-1-carbonyl)piperidin-1-yl]-2-methylpyrimidine
CID 155975789
4-[4-(4,4-Difluoropiperidine-1-carbonyl)piperidin-1-yl]-2-(methylsulfanyl)pyrimidine
CID 155975897
2-[4-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]-N,N-dimethylpyrimidin-4-amine
CID 163345847
4-[2-(4,4-Difluoropiperidine-1-carbonyl)morpholin-4-yl]-2-(methylsulfanyl)pyrimidine-5-carbonitrile
CID 163349309
4-[3-(4,4-Difluoropiperidine-1-carbonyl)piperidin-1-yl]-2-(methylsulfanyl)pyrimidine
CID 163358123
4-[3-(4,4-Difluoropiperidine-1-carbonyl)piperidin-1-yl]-2-(methylsulfanyl)pyrimidine-5-carbonitrile
CID 163358193
4-[3-(4,4-Difluoropiperidine-1-carbonyl)pyrrolidin-1-yl]-2-(methylsulfanyl)pyrimidine-5-carbonitrile
CID 165435003

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile (CID 155975964) is 4-[4-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile is CSc1ncc(C#N)c(N2CCC(C(=O)N3CCC(F)(F)CC3)CC2)n1.
What is the InChIKey of 4-[4-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is MYGDTVLAFDJRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N5OS/c1-26-16-21-11-13(10-20)14(22-16)23-6-2-12(3-7-23)15(25)24-8-4-17(18,19)5-9-24/h11-12H,2-9H2,1H3.
What are the key properties of 4-[4-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
4-[4-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 381.45 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 155975964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).