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

C17H21F2N5OS — CID 163358193

IUPAC4-[3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(N2CCCC(C(=O)N3CCC(F)(F)CC3)C2)n1
InChIInChI=1S/C17H21F2N5OS/c1-26-16-21-10-13(9-20)14(22-16)24-6-2-3-12(11-24)15(25)23-7-4-17(18,19)5-8-23/h10,12H,2-8,11H2,1H3
InChIKeyGYIVEVQUBLXDKB-UHFFFAOYSA-N
MW381.45 g/mol
LogP2.54
Rot. Bonds3

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

4-[3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 163358193) has the molecular formula C17H21F2N5OS and a molecular weight of 381.45 g/mol. Its IUPAC name is 4-[3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID163358193
Molecular FormulaC17H21F2N5OS
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Name4-[3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(N2CCCC(C(=O)N3CCC(F)(F)CC3)C2)n1
InChIInChI=1S/C17H21F2N5OS/c1-26-16-21-10-13(9-20)14(22-16)24-6-2-3-12(11-24)15(25)23-7-4-17(18,19)5-8-23/h10,12H,2-8,11H2,1H3
InChIKeyGYIVEVQUBLXDKB-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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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile (CID 163358193) is 4-[3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile is CSc1ncc(C#N)c(N2CCCC(C(=O)N3CCC(F)(F)CC3)C2)n1.
What is the InChIKey of 4-[3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is GYIVEVQUBLXDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N5OS/c1-26-16-21-10-13(9-20)14(22-16)24-6-2-3-12(11-24)15(25)23-7-4-17(18,19)5-8-23/h10,12H,2-8,11H2,1H3.
What are the key properties of 4-[3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
4-[3-(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-[3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 163358193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).