1-[4-[2-amino-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]ethanone

C16H22F2N4O — CID 167499994

IUPAC1-[4-[2-amino-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc(N)nc(N3CCC(F)(F)C3)c2)CC1
InChIInChI=1S/C16H22F2N4O/c1-11(23)21-5-2-12(3-6-21)13-8-14(19)20-15(9-13)22-7-4-16(17,18)10-22/h8-9,12H,2-7,10H2,1H3,(H2,19,20)
InChIKeyPHFSXZZVEYCIGZ-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.24
Rot. Bonds2

About 1-[4-[2-amino-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]ethanone

1-[4-[2-amino-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]ethanone (PubChem CID 167499994) has the molecular formula C16H22F2N4O and a molecular weight of 324.38 g/mol. Its IUPAC name is 1-[4-[2-amino-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-amino-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]ethanone
PubChem CID167499994
Molecular FormulaC16H22F2N4O
Molecular Weight324.38 g/mol
Exact Mass324.18
IUPAC Name1-[4-[2-amino-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc(N)nc(N3CCC(F)(F)C3)c2)CC1
InChIInChI=1S/C16H22F2N4O/c1-11(23)21-5-2-12(3-6-21)13-8-14(19)20-15(9-13)22-7-4-16(17,18)10-22/h8-9,12H,2-7,10H2,1H3,(H2,19,20)
InChIKeyPHFSXZZVEYCIGZ-UHFFFAOYSA-N
XLogP2.24
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-amino-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-amino-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]ethanone (CID 167499994) is 1-[4-[2-amino-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-amino-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-amino-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2cc(N)nc(N3CCC(F)(F)C3)c2)CC1.
What is the InChIKey of 1-[4-[2-amino-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]ethanone?
The InChIKey is PHFSXZZVEYCIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N4O/c1-11(23)21-5-2-12(3-6-21)13-8-14(19)20-15(9-13)22-7-4-16(17,18)10-22/h8-9,12H,2-7,10H2,1H3,(H2,19,20).
What are the key properties of 1-[4-[2-amino-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]ethanone?
1-[4-[2-amino-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]ethanone has a molecular weight of 324.38 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-amino-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 167499994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).