2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-pyridin-4-ylpyrrolidin-1-yl)ethanone

C22H20F2N4O — CID 157321049

IUPAC2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-pyridin-4-ylpyrrolidin-1-yl)ethanone
SMILESNc1ccc(-c2ccc(F)cc2F)nc1CC(=O)N1CCC(c2ccncc2)C1
InChIInChI=1S/C22H20F2N4O/c23-16-1-2-17(18(24)11-16)20-4-3-19(25)21(27-20)12-22(29)28-10-7-15(13-28)14-5-8-26-9-6-14/h1-6,8-9,11,15H,7,10,12-13,25H2
InChIKeyBEDYSSKSXKFOPA-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.56
Rot. Bonds4

About 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-pyridin-4-ylpyrrolidin-1-yl)ethanone

2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-pyridin-4-ylpyrrolidin-1-yl)ethanone (PubChem CID 157321049) has the molecular formula C22H20F2N4O and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-pyridin-4-ylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-pyridin-4-ylpyrrolidin-1-yl)ethanone
PubChem CID157321049
Molecular FormulaC22H20F2N4O
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-pyridin-4-ylpyrrolidin-1-yl)ethanone
SMILESNc1ccc(-c2ccc(F)cc2F)nc1CC(=O)N1CCC(c2ccncc2)C1
InChIInChI=1S/C22H20F2N4O/c23-16-1-2-17(18(24)11-16)20-4-3-19(25)21(27-20)12-22(29)28-10-7-15(13-28)14-5-8-26-9-6-14/h1-6,8-9,11,15H,7,10,12-13,25H2
InChIKeyBEDYSSKSXKFOPA-UHFFFAOYSA-N
XLogP3.56
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-pyridin-4-ylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-pyridin-4-ylpyrrolidin-1-yl)ethanone (CID 157321049) is 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-pyridin-4-ylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-pyridin-4-ylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-pyridin-4-ylpyrrolidin-1-yl)ethanone is Nc1ccc(-c2ccc(F)cc2F)nc1CC(=O)N1CCC(c2ccncc2)C1.
What is the InChIKey of 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-pyridin-4-ylpyrrolidin-1-yl)ethanone?
The InChIKey is BEDYSSKSXKFOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O/c23-16-1-2-17(18(24)11-16)20-4-3-19(25)21(27-20)12-22(29)28-10-7-15(13-28)14-5-8-26-9-6-14/h1-6,8-9,11,15H,7,10,12-13,25H2.
What are the key properties of 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-pyridin-4-ylpyrrolidin-1-yl)ethanone?
2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-pyridin-4-ylpyrrolidin-1-yl)ethanone has a molecular weight of 394.43 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-pyridin-4-ylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 157321049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).