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

C26H29ClF2N4O5S — CID 166008232

IUPAC2-[6-(4-chloro-3-fluorophenyl)-5-fluoro-2,4-di(propan-2-yl)-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(C)C)nc(-c4ccc(Cl)c(F)c4)c(F)c3C(C)C)nn2C1
InChIInChI=1S/C26H29ClF2N4O5S/c1-13(2)23-17(25(14(3)4)30-26(24(23)29)15-6-7-18(27)19(28)8-15)9-20(34)32-39(35,36)21-10-22-33(31-21)11-16(37-5)12-38-22/h6-8,10,13-14,16H,9,11-12H2,1-5H3,(H,32,34)
InChIKeyNAEYGNPLSFRBJI-UHFFFAOYSA-N
MW583.06 g/mol
LogP4.58
Rot. Bonds8

About 2-[6-(4-chloro-3-fluorophenyl)-5-fluoro-2,4-di(propan-2-yl)-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-2,4-di(propan-2-yl)-3-pyridinyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide (PubChem CID 166008232) has the molecular formula C26H29ClF2N4O5S and a molecular weight of 583.06 g/mol. Its IUPAC name is 2-[6-(4-chloro-3-fluorophenyl)-5-fluoro-2,4-di(propan-2-yl)-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-2,4-di(propan-2-yl)-3-pyridinyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide
PubChem CID166008232
Molecular FormulaC26H29ClF2N4O5S
Molecular Weight583.06 g/mol
Exact Mass582.15
IUPAC Name2-[6-(4-chloro-3-fluorophenyl)-5-fluoro-2,4-di(propan-2-yl)-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(C)C)nc(-c4ccc(Cl)c(F)c4)c(F)c3C(C)C)nn2C1
InChIInChI=1S/C26H29ClF2N4O5S/c1-13(2)23-17(25(14(3)4)30-26(24(23)29)15-6-7-18(27)19(28)8-15)9-20(34)32-39(35,36)21-10-22-33(31-21)11-16(37-5)12-38-22/h6-8,10,13-14,16H,9,11-12H2,1-5H3,(H,32,34)
InChIKeyNAEYGNPLSFRBJI-UHFFFAOYSA-N
XLogP4.58
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.06
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[6-(4-chloro-3-fluorophenyl)-5-fluoro-2,4-di(propan-2-yl)-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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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chloro-3-fluorophenyl)-5-fluoro-2,4-di(propan-2-yl)-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-2,4-di(propan-2-yl)-3-pyridinyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide (CID 166008232) is 2-[6-(4-chloro-3-fluorophenyl)-5-fluoro-2,4-di(propan-2-yl)-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-2,4-di(propan-2-yl)-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-2,4-di(propan-2-yl)-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(C)C)nc(-c4ccc(Cl)c(F)c4)c(F)c3C(C)C)nn2C1.
What is the InChIKey of 2-[6-(4-chloro-3-fluorophenyl)-5-fluoro-2,4-di(propan-2-yl)-3-pyridinyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide?
The InChIKey is NAEYGNPLSFRBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF2N4O5S/c1-13(2)23-17(25(14(3)4)30-26(24(23)29)15-6-7-18(27)19(28)8-15)9-20(34)32-39(35,36)21-10-22-33(31-21)11-16(37-5)12-38-22/h6-8,10,13-14,16H,9,11-12H2,1-5H3,(H,32,34).
What are the key properties of 2-[6-(4-chloro-3-fluorophenyl)-5-fluoro-2,4-di(propan-2-yl)-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-2,4-di(propan-2-yl)-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 583.06 g/mol, XLogP of 4.58, 8 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-2,4-di(propan-2-yl)-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 166008232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).