4-[3-(4,4-difluoropiperidine-1-carbonyl)azetidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile

C15H17F2N5OS — CID 172893487

IUPAC4-[3-(4,4-difluoropiperidine-1-carbonyl)azetidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(N2CC(C(=O)N3CCC(F)(F)CC3)C2)n1
InChIInChI=1S/C15H17F2N5OS/c1-24-14-19-7-10(6-18)12(20-14)22-8-11(9-22)13(23)21-4-2-15(16,17)3-5-21/h7,11H,2-5,8-9H2,1H3
InChIKeyQPTQVQFRWALHMS-UHFFFAOYSA-N
MW353.40 g/mol
LogP1.76
Rot. Bonds3

About 4-[3-(4,4-difluoropiperidine-1-carbonyl)azetidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile

4-[3-(4,4-difluoropiperidine-1-carbonyl)azetidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 172893487) has the molecular formula C15H17F2N5OS and a molecular weight of 353.40 g/mol. Its IUPAC name is 4-[3-(4,4-difluoropiperidine-1-carbonyl)azetidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[3-(4,4-difluoropiperidine-1-carbonyl)azetidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID172893487
Molecular FormulaC15H17F2N5OS
Molecular Weight353.40 g/mol
Exact Mass353.11
IUPAC Name4-[3-(4,4-difluoropiperidine-1-carbonyl)azetidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(N2CC(C(=O)N3CCC(F)(F)CC3)C2)n1
InChIInChI=1S/C15H17F2N5OS/c1-24-14-19-7-10(6-18)12(20-14)22-8-11(9-22)13(23)21-4-2-15(16,17)3-5-21/h7,11H,2-5,8-9H2,1H3
InChIKeyQPTQVQFRWALHMS-UHFFFAOYSA-N
XLogP1.76
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-Amino-2-{[2-oxo-2-(1-piperidinyl)ethyl]thio}-5-pyrimidinecarbonitrile
CID 787396
1-[3-[[2-Methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 155280271
3,3-Dimethyl-1-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-2-one
CID 155283080
N-methyl-N-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 156341260
2-(Methylsulfanyl)-4-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine-5-carbonitrile
CID 154580579
4-[4-(4,4-Difluoropiperidine-1-carbonyl)piperidin-1-yl]-2-(methylsulfanyl)pyrimidine-5-carbonitrile
CID 155975964
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-5-carbonitrile
CID 163358193
4-[3-(4,4-Difluoropiperidine-1-carbonyl)pyrrolidin-1-yl]-2-(methylsulfanyl)pyrimidine-5-carbonitrile
CID 165435003
4-[4-(Difluoromethyl)piperidin-1-yl]-2-(methylsulfanyl)pyrimidine-5-carbonitrile
CID 166602957
2-(Methylsulfanyl)-4-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine-5-carbonitrile
CID 168055759
4-[3-(Difluoromethyl)azetidin-1-yl]-2-(methylsulfanyl)pyrimidine-5-carbonitrile
CID 171326424

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,4-difluoropiperidine-1-carbonyl)azetidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[3-(4,4-difluoropiperidine-1-carbonyl)azetidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile (CID 172893487) is 4-[3-(4,4-difluoropiperidine-1-carbonyl)azetidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[3-(4,4-difluoropiperidine-1-carbonyl)azetidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[3-(4,4-difluoropiperidine-1-carbonyl)azetidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile is CSc1ncc(C#N)c(N2CC(C(=O)N3CCC(F)(F)CC3)C2)n1.
What is the InChIKey of 4-[3-(4,4-difluoropiperidine-1-carbonyl)azetidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is QPTQVQFRWALHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N5OS/c1-24-14-19-7-10(6-18)12(20-14)22-8-11(9-22)13(23)21-4-2-15(16,17)3-5-21/h7,11H,2-5,8-9H2,1H3.
What are the key properties of 4-[3-(4,4-difluoropiperidine-1-carbonyl)azetidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
4-[3-(4,4-difluoropiperidine-1-carbonyl)azetidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 353.40 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,4-difluoropiperidine-1-carbonyl)azetidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 172893487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).