2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(5-methylpyrazin-2-yl)pyrrolidin-1-yl]ethanone

C22H21F2N5O — CID 159502732

IUPAC2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(5-methylpyrazin-2-yl)pyrrolidin-1-yl]ethanone
SMILESCc1cnc(C2CCN(C(=O)Cc3nc(-c4ccc(F)cc4F)ccc3N)C2)cn1
InChIInChI=1S/C22H21F2N5O/c1-13-10-27-21(11-26-13)14-6-7-29(12-14)22(30)9-20-18(25)4-5-19(28-20)16-3-2-15(23)8-17(16)24/h2-5,8,10-11,14H,6-7,9,12,25H2,1H3
InChIKeyLZPDEJREXFDACK-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.27
Rot. Bonds4

About 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(5-methylpyrazin-2-yl)pyrrolidin-1-yl]ethanone

2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(5-methylpyrazin-2-yl)pyrrolidin-1-yl]ethanone (PubChem CID 159502732) has the molecular formula C22H21F2N5O and a molecular weight of 409.44 g/mol. Its IUPAC name is 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(5-methylpyrazin-2-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(5-methylpyrazin-2-yl)pyrrolidin-1-yl]ethanone
PubChem CID159502732
Molecular FormulaC22H21F2N5O
Molecular Weight409.44 g/mol
Exact Mass409.17
IUPAC Name2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(5-methylpyrazin-2-yl)pyrrolidin-1-yl]ethanone
SMILESCc1cnc(C2CCN(C(=O)Cc3nc(-c4ccc(F)cc4F)ccc3N)C2)cn1
InChIInChI=1S/C22H21F2N5O/c1-13-10-27-21(11-26-13)14-6-7-29(12-14)22(30)9-20-18(25)4-5-19(28-20)16-3-2-15(23)8-17(16)24/h2-5,8,10-11,14H,6-7,9,12,25H2,1H3
InChIKeyLZPDEJREXFDACK-UHFFFAOYSA-N
XLogP3.27
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(5-methylpyrazin-2-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(5-methylpyrazin-2-yl)pyrrolidin-1-yl]ethanone (CID 159502732) is 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(5-methylpyrazin-2-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(5-methylpyrazin-2-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(5-methylpyrazin-2-yl)pyrrolidin-1-yl]ethanone is Cc1cnc(C2CCN(C(=O)Cc3nc(-c4ccc(F)cc4F)ccc3N)C2)cn1.
What is the InChIKey of 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(5-methylpyrazin-2-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is LZPDEJREXFDACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O/c1-13-10-27-21(11-26-13)14-6-7-29(12-14)22(30)9-20-18(25)4-5-19(28-20)16-3-2-15(23)8-17(16)24/h2-5,8,10-11,14H,6-7,9,12,25H2,1H3.
What are the key properties of 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(5-methylpyrazin-2-yl)pyrrolidin-1-yl]ethanone?
2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(5-methylpyrazin-2-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 409.44 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(5-methylpyrazin-2-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 159502732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).