2-(2,6-difluorophenyl)-3-hydroxy-6-(methylamino)-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethanimidoyl]-1H-pyridin-4-one

C21H25F2N5O3 — CID 154613476

IUPAC2-(2,6-difluorophenyl)-3-hydroxy-6-(methylamino)-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethanimidoyl]-1H-pyridin-4-one
SMILES[H]/N=C(\CN1CCN(C2COC2)CC1)c1c(NC)[nH]c(-c2c(F)cccc2F)c(O)c1=O
InChIInChI=1S/C21H25F2N5O3/c1-25-21-17(15(24)9-27-5-7-28(8-6-27)12-10-31-11-12)19(29)20(30)18(26-21)16-13(22)3-2-4-14(16)23/h2-4,12,24,30H,5-11H2,1H3,(H2,25,26,29)/b24-15+
InChIKeyHWPNOIPTTXWTOX-BUVRLJJBSA-N
MW433.46 g/mol
LogP1.45
Rot. Bonds6

About 2-(2,6-difluorophenyl)-3-hydroxy-6-(methylamino)-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethanimidoyl]-1H-pyridin-4-one

2-(2,6-difluorophenyl)-3-hydroxy-6-(methylamino)-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethanimidoyl]-1H-pyridin-4-one (PubChem CID 154613476) has the molecular formula C21H25F2N5O3 and a molecular weight of 433.46 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-3-hydroxy-6-(methylamino)-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethanimidoyl]-1H-pyridin-4-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-3-hydroxy-6-(methylamino)-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethanimidoyl]-1H-pyridin-4-one
PubChem CID154613476
Molecular FormulaC21H25F2N5O3
Molecular Weight433.46 g/mol
Exact Mass433.19
IUPAC Name2-(2,6-difluorophenyl)-3-hydroxy-6-(methylamino)-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethanimidoyl]-1H-pyridin-4-one
SMILES[H]/N=C(\CN1CCN(C2COC2)CC1)c1c(NC)[nH]c(-c2c(F)cccc2F)c(O)c1=O
InChIInChI=1S/C21H25F2N5O3/c1-25-21-17(15(24)9-27-5-7-28(8-6-27)12-10-31-11-12)19(29)20(30)18(26-21)16-13(22)3-2-4-14(16)23/h2-4,12,24,30H,5-11H2,1H3,(H2,25,26,29)/b24-15+
InChIKeyHWPNOIPTTXWTOX-BUVRLJJBSA-N
XLogP1.45
TPSA104.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-(2,6-difluorophenyl)-3-hydroxy-6-(methylamino)-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethanimidoyl]-1H-pyridin-4-one?
The IUPAC name of 2-(2,6-difluorophenyl)-3-hydroxy-6-(methylamino)-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethanimidoyl]-1H-pyridin-4-one (CID 154613476) is 2-(2,6-difluorophenyl)-3-hydroxy-6-(methylamino)-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethanimidoyl]-1H-pyridin-4-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-3-hydroxy-6-(methylamino)-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethanimidoyl]-1H-pyridin-4-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-3-hydroxy-6-(methylamino)-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethanimidoyl]-1H-pyridin-4-one is [H]/N=C(\CN1CCN(C2COC2)CC1)c1c(NC)[nH]c(-c2c(F)cccc2F)c(O)c1=O.
What is the InChIKey of 2-(2,6-difluorophenyl)-3-hydroxy-6-(methylamino)-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethanimidoyl]-1H-pyridin-4-one?
The InChIKey is HWPNOIPTTXWTOX-BUVRLJJBSA-N. The full InChI is InChI=1S/C21H25F2N5O3/c1-25-21-17(15(24)9-27-5-7-28(8-6-27)12-10-31-11-12)19(29)20(30)18(26-21)16-13(22)3-2-4-14(16)23/h2-4,12,24,30H,5-11H2,1H3,(H2,25,26,29)/b24-15+.
What are the key properties of 2-(2,6-difluorophenyl)-3-hydroxy-6-(methylamino)-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethanimidoyl]-1H-pyridin-4-one?
2-(2,6-difluorophenyl)-3-hydroxy-6-(methylamino)-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethanimidoyl]-1H-pyridin-4-one has a molecular weight of 433.46 g/mol, XLogP of 1.45, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-3-hydroxy-6-(methylamino)-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethanimidoyl]-1H-pyridin-4-one is sourced from PubChem (CID 154613476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).