2-amino-6-(2,6-difluorophenyl)-5-hydroxy-3-[2-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]ethanimidoyl]-1H-pyridin-4-one

C21H27F2N5O2 — CID 154613526

IUPAC2-amino-6-(2,6-difluorophenyl)-5-hydroxy-3-[2-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]ethanimidoyl]-1H-pyridin-4-one
SMILES[H]/N=C(\CN1CCN(C(C)C)[C@@H](C)C1)c1c(N)[nH]c(-c2c(F)cccc2F)c(O)c1=O
InChIInChI=1S/C21H27F2N5O2/c1-11(2)28-8-7-27(9-12(28)3)10-15(24)17-19(29)20(30)18(26-21(17)25)16-13(22)5-4-6-14(16)23/h4-6,11-12,24,30H,7-10H2,1-3H3,(H3,25,26,29)/b24-15+/t12-/m0/s1
InChIKeyQXBAFSCEVLOETA-SMRYKFIKSA-N
MW419.48 g/mol
LogP2.39
Rot. Bonds5

About 2-amino-6-(2,6-difluorophenyl)-5-hydroxy-3-[2-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]ethanimidoyl]-1H-pyridin-4-one

2-amino-6-(2,6-difluorophenyl)-5-hydroxy-3-[2-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]ethanimidoyl]-1H-pyridin-4-one (PubChem CID 154613526) has the molecular formula C21H27F2N5O2 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-amino-6-(2,6-difluorophenyl)-5-hydroxy-3-[2-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]ethanimidoyl]-1H-pyridin-4-one.

Molecular Properties

Compound Name2-amino-6-(2,6-difluorophenyl)-5-hydroxy-3-[2-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]ethanimidoyl]-1H-pyridin-4-one
PubChem CID154613526
Molecular FormulaC21H27F2N5O2
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Name2-amino-6-(2,6-difluorophenyl)-5-hydroxy-3-[2-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]ethanimidoyl]-1H-pyridin-4-one
SMILES[H]/N=C(\CN1CCN(C(C)C)[C@@H](C)C1)c1c(N)[nH]c(-c2c(F)cccc2F)c(O)c1=O
InChIInChI=1S/C21H27F2N5O2/c1-11(2)28-8-7-27(9-12(28)3)10-15(24)17-19(29)20(30)18(26-21(17)25)16-13(22)5-4-6-14(16)23/h4-6,11-12,24,30H,7-10H2,1-3H3,(H3,25,26,29)/b24-15+/t12-/m0/s1
InChIKeyQXBAFSCEVLOETA-SMRYKFIKSA-N
XLogP2.39
TPSA109.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(2,6-difluorophenyl)-5-hydroxy-3-[2-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]ethanimidoyl]-1H-pyridin-4-one?
The IUPAC name of 2-amino-6-(2,6-difluorophenyl)-5-hydroxy-3-[2-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]ethanimidoyl]-1H-pyridin-4-one (CID 154613526) is 2-amino-6-(2,6-difluorophenyl)-5-hydroxy-3-[2-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]ethanimidoyl]-1H-pyridin-4-one.
What is the SMILES notation for 2-amino-6-(2,6-difluorophenyl)-5-hydroxy-3-[2-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]ethanimidoyl]-1H-pyridin-4-one?
The canonical SMILES for 2-amino-6-(2,6-difluorophenyl)-5-hydroxy-3-[2-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]ethanimidoyl]-1H-pyridin-4-one is [H]/N=C(\CN1CCN(C(C)C)[C@@H](C)C1)c1c(N)[nH]c(-c2c(F)cccc2F)c(O)c1=O.
What is the InChIKey of 2-amino-6-(2,6-difluorophenyl)-5-hydroxy-3-[2-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]ethanimidoyl]-1H-pyridin-4-one?
The InChIKey is QXBAFSCEVLOETA-SMRYKFIKSA-N. The full InChI is InChI=1S/C21H27F2N5O2/c1-11(2)28-8-7-27(9-12(28)3)10-15(24)17-19(29)20(30)18(26-21(17)25)16-13(22)5-4-6-14(16)23/h4-6,11-12,24,30H,7-10H2,1-3H3,(H3,25,26,29)/b24-15+/t12-/m0/s1.
What are the key properties of 2-amino-6-(2,6-difluorophenyl)-5-hydroxy-3-[2-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]ethanimidoyl]-1H-pyridin-4-one?
2-amino-6-(2,6-difluorophenyl)-5-hydroxy-3-[2-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]ethanimidoyl]-1H-pyridin-4-one has a molecular weight of 419.48 g/mol, XLogP of 2.39, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(2,6-difluorophenyl)-5-hydroxy-3-[2-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]ethanimidoyl]-1H-pyridin-4-one is sourced from PubChem (CID 154613526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).