2-[6-(4-chloro-3-fluorophenyl)-5-fluoro-2-methyl-4-methylphosphanyl-3-pyridinyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide

C22H22ClF2N4O5PS — CID 170143896

IUPAC2-[6-(4-chloro-3-fluorophenyl)-5-fluoro-2-methyl-4-methylphosphanyl-3-pyridinyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide
SMILESCOC1COc2cc(S(=O)(=O)NC(=O)Cc3c(C)nc(-c4ccc(Cl)c(F)c4)c(F)c3PC)nn2C1
InChIInChI=1S/C22H22ClF2N4O5PS/c1-11-14(22(35-3)20(25)21(26-11)12-4-5-15(23)16(24)6-12)7-17(30)28-36(31,32)18-8-19-29(27-18)9-13(33-2)10-34-19/h4-6,8,13,35H,7,9-10H2,1-3H3,(H,28,30)
InChIKeyCNNJSDOAEROAMI-UHFFFAOYSA-N
MW558.93 g/mol
LogP2.57
Rot. Bonds7

About 2-[6-(4-chloro-3-fluorophenyl)-5-fluoro-2-methyl-4-methylphosphanyl-3-pyridinyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide

2-[6-(4-chloro-3-fluorophenyl)-5-fluoro-2-methyl-4-methylphosphanyl-3-pyridinyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide (PubChem CID 170143896) has the molecular formula C22H22ClF2N4O5PS and a molecular weight of 558.93 g/mol. Its IUPAC name is 2-[6-(4-chloro-3-fluorophenyl)-5-fluoro-2-methyl-4-methylphosphanyl-3-pyridinyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide.

Molecular Properties

Compound Name2-[6-(4-chloro-3-fluorophenyl)-5-fluoro-2-methyl-4-methylphosphanyl-3-pyridinyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide
PubChem CID170143896
Molecular FormulaC22H22ClF2N4O5PS
Molecular Weight558.93 g/mol
Exact Mass558.07
IUPAC Name2-[6-(4-chloro-3-fluorophenyl)-5-fluoro-2-methyl-4-methylphosphanyl-3-pyridinyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide
SMILESCOC1COc2cc(S(=O)(=O)NC(=O)Cc3c(C)nc(-c4ccc(Cl)c(F)c4)c(F)c3PC)nn2C1
InChIInChI=1S/C22H22ClF2N4O5PS/c1-11-14(22(35-3)20(25)21(26-11)12-4-5-15(23)16(24)6-12)7-17(30)28-36(31,32)18-8-19-29(27-18)9-13(33-2)10-34-19/h4-6,8,13,35H,7,9-10H2,1-3H3,(H,28,30)
InChIKeyCNNJSDOAEROAMI-UHFFFAOYSA-N
XLogP2.57
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.93
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[6-(4-chloro-3-fluorophenyl)-5-fluoro-2-methyl-4-methylphosphanyl-3-pyridinyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide with MolForge

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Related Compounds

CID 138579542
CID 138579542
CID 138579660
CID 138579660
CID 138579661
CID 138579661
CID 142561587
CID 142561587
CID 142561622
CID 142561622
CID 166008147
CID 166008147
CID 166008192
CID 166008192
CID 166008232
CID 166008232
CID 170143895
CID 170143895
CID 170144585
CID 170144585

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chloro-3-fluorophenyl)-5-fluoro-2-methyl-4-methylphosphanyl-3-pyridinyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide?
The IUPAC name of 2-[6-(4-chloro-3-fluorophenyl)-5-fluoro-2-methyl-4-methylphosphanyl-3-pyridinyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide (CID 170143896) is 2-[6-(4-chloro-3-fluorophenyl)-5-fluoro-2-methyl-4-methylphosphanyl-3-pyridinyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide.
What is the SMILES notation for 2-[6-(4-chloro-3-fluorophenyl)-5-fluoro-2-methyl-4-methylphosphanyl-3-pyridinyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide?
The canonical SMILES for 2-[6-(4-chloro-3-fluorophenyl)-5-fluoro-2-methyl-4-methylphosphanyl-3-pyridinyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide is COC1COc2cc(S(=O)(=O)NC(=O)Cc3c(C)nc(-c4ccc(Cl)c(F)c4)c(F)c3PC)nn2C1.
What is the InChIKey of 2-[6-(4-chloro-3-fluorophenyl)-5-fluoro-2-methyl-4-methylphosphanyl-3-pyridinyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide?
The InChIKey is CNNJSDOAEROAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N4O5PS/c1-11-14(22(35-3)20(25)21(26-11)12-4-5-15(23)16(24)6-12)7-17(30)28-36(31,32)18-8-19-29(27-18)9-13(33-2)10-34-19/h4-6,8,13,35H,7,9-10H2,1-3H3,(H,28,30).
What are the key properties of 2-[6-(4-chloro-3-fluorophenyl)-5-fluoro-2-methyl-4-methylphosphanyl-3-pyridinyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide?
2-[6-(4-chloro-3-fluorophenyl)-5-fluoro-2-methyl-4-methylphosphanyl-3-pyridinyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide has a molecular weight of 558.93 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-chloro-3-fluorophenyl)-5-fluoro-2-methyl-4-methylphosphanyl-3-pyridinyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide is sourced from PubChem (CID 170143896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).