2-[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile

C16H21FN4 — CID 80553476

IUPAC2-[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1N1CCC(N2CCC(N)CC2)C1
InChIInChI=1S/C16H21FN4/c17-15-2-1-3-16(14(15)10-18)21-9-6-13(11-21)20-7-4-12(19)5-8-20/h1-3,12-13H,4-9,11,19H2
InChIKeyPOJSAGDKCKHGEZ-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.70
Rot. Bonds2

About 2-[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile

2-[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile (PubChem CID 80553476) has the molecular formula C16H21FN4 and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile
PubChem CID80553476
Molecular FormulaC16H21FN4
Molecular Weight288.37 g/mol
Exact Mass288.18
IUPAC Name2-[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1N1CCC(N2CCC(N)CC2)C1
InChIInChI=1S/C16H21FN4/c17-15-2-1-3-16(14(15)10-18)21-9-6-13(11-21)20-7-4-12(19)5-8-20/h1-3,12-13H,4-9,11,19H2
InChIKeyPOJSAGDKCKHGEZ-UHFFFAOYSA-N
XLogP1.70
TPSA56.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile?
The IUPAC name of 2-[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile (CID 80553476) is 2-[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile is N#Cc1c(F)cccc1N1CCC(N2CCC(N)CC2)C1.
What is the InChIKey of 2-[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile?
The InChIKey is POJSAGDKCKHGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4/c17-15-2-1-3-16(14(15)10-18)21-9-6-13(11-21)20-7-4-12(19)5-8-20/h1-3,12-13H,4-9,11,19H2.
What are the key properties of 2-[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile?
2-[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile has a molecular weight of 288.37 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile is sourced from PubChem (CID 80553476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).