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

C16H19F2N5OS — CID 165435003

IUPAC4-[3-(4,4-difluoropiperidine-1-carbonyl)pyrrolidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(N2CCC(C(=O)N3CCC(F)(F)CC3)C2)n1
InChIInChI=1S/C16H19F2N5OS/c1-25-15-20-9-12(8-19)13(21-15)23-5-2-11(10-23)14(24)22-6-3-16(17,18)4-7-22/h9,11H,2-7,10H2,1H3
InChIKeyUJQSXHNKJKMOBE-UHFFFAOYSA-N
MW367.43 g/mol
LogP2.15
Rot. Bonds3

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

4-[3-(4,4-difluoropiperidine-1-carbonyl)pyrrolidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 165435003) has the molecular formula C16H19F2N5OS and a molecular weight of 367.43 g/mol. Its IUPAC name is 4-[3-(4,4-difluoropiperidine-1-carbonyl)pyrrolidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[3-(4,4-difluoropiperidine-1-carbonyl)pyrrolidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID165435003
Molecular FormulaC16H19F2N5OS
Molecular Weight367.43 g/mol
Exact Mass367.13
IUPAC Name4-[3-(4,4-difluoropiperidine-1-carbonyl)pyrrolidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(N2CCC(C(=O)N3CCC(F)(F)CC3)C2)n1
InChIInChI=1S/C16H19F2N5OS/c1-25-15-20-9-12(8-19)13(21-15)23-5-2-11(10-23)14(24)22-6-3-16(17,18)4-7-22/h9,11H,2-7,10H2,1H3
InChIKeyUJQSXHNKJKMOBE-UHFFFAOYSA-N
XLogP2.15
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.15
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)pyrrolidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[3-(4,4-difluoropiperidine-1-carbonyl)pyrrolidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile (CID 165435003) is 4-[3-(4,4-difluoropiperidine-1-carbonyl)pyrrolidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[3-(4,4-difluoropiperidine-1-carbonyl)pyrrolidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[3-(4,4-difluoropiperidine-1-carbonyl)pyrrolidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile is CSc1ncc(C#N)c(N2CCC(C(=O)N3CCC(F)(F)CC3)C2)n1.
What is the InChIKey of 4-[3-(4,4-difluoropiperidine-1-carbonyl)pyrrolidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is UJQSXHNKJKMOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N5OS/c1-25-15-20-9-12(8-19)13(21-15)23-5-2-11(10-23)14(24)22-6-3-16(17,18)4-7-22/h9,11H,2-7,10H2,1H3.
What are the key properties of 4-[3-(4,4-difluoropiperidine-1-carbonyl)pyrrolidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
4-[3-(4,4-difluoropiperidine-1-carbonyl)pyrrolidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 367.43 g/mol, XLogP of 2.15, 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)pyrrolidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 165435003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).