2-[4-fluoro-2-[2-[3-[5-fluoro-3-(2-methoxy-4-pyridinyl)-2-[2-oxo-2-(1-phenylethylsulfonylamino)ethyl]phenyl]butoxy]-4-pyridinyl]-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylacetamide

C49H52F2N4O10S2 — CID 155463781

IUPAC2-[4-fluoro-2-[2-[3-[5-fluoro-3-(2-methoxy-4-pyridinyl)-2-[2-oxo-2-(1-phenylethylsulfonylamino)ethyl]phenyl]butoxy]-4-pyridinyl]-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylacetamide
SMILESCOc1cc(-c2cc(F)cc(C(C)CCOc3cc(-c4cc(F)cc(C(C)C)c4CC(=O)NS(=O)(=O)c4cc(C(C)(C)O)co4)ccn3)c2CC(=O)NS(=O)(=O)C(C)c2ccccc2)ccn1
InChIInChI=1S/C49H52F2N4O10S2/c1-29(2)38-22-36(50)24-40(42(38)26-45(57)55-67(61,62)48-21-35(28-65-48)49(5,6)58)34-14-17-53-47(20-34)64-18-15-30(3)39-23-37(51)25-41(33-13-16-52-46(19-33)63-7)43(39)27-44(56)54-66(59,60)31(4)32-11-9-8-10-12-32/h8-14,16-17,19-25,28-31,58H,15,18,26-27H2,1-7H3,(H,54,56)(H,55,57)
InChIKeyJXGUAJGKHFZHAB-UHFFFAOYSA-N
MW959.10 g/mol
LogP8.41
Rot. Bonds19

About 2-[4-fluoro-2-[2-[3-[5-fluoro-3-(2-methoxy-4-pyridinyl)-2-[2-oxo-2-(1-phenylethylsulfonylamino)ethyl]phenyl]butoxy]-4-pyridinyl]-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylacetamide

2-[4-fluoro-2-[2-[3-[5-fluoro-3-(2-methoxy-4-pyridinyl)-2-[2-oxo-2-(1-phenylethylsulfonylamino)ethyl]phenyl]butoxy]-4-pyridinyl]-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylacetamide (PubChem CID 155463781) has the molecular formula C49H52F2N4O10S2 and a molecular weight of 959.10 g/mol. Its IUPAC name is 2-[4-fluoro-2-[2-[3-[5-fluoro-3-(2-methoxy-4-pyridinyl)-2-[2-oxo-2-(1-phenylethylsulfonylamino)ethyl]phenyl]butoxy]-4-pyridinyl]-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylacetamide.

Molecular Properties

Compound Name2-[4-fluoro-2-[2-[3-[5-fluoro-3-(2-methoxy-4-pyridinyl)-2-[2-oxo-2-(1-phenylethylsulfonylamino)ethyl]phenyl]butoxy]-4-pyridinyl]-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylacetamide
PubChem CID155463781
Molecular FormulaC49H52F2N4O10S2
Molecular Weight959.10 g/mol
Exact Mass958.31
IUPAC Name2-[4-fluoro-2-[2-[3-[5-fluoro-3-(2-methoxy-4-pyridinyl)-2-[2-oxo-2-(1-phenylethylsulfonylamino)ethyl]phenyl]butoxy]-4-pyridinyl]-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylacetamide
SMILESCOc1cc(-c2cc(F)cc(C(C)CCOc3cc(-c4cc(F)cc(C(C)C)c4CC(=O)NS(=O)(=O)c4cc(C(C)(C)O)co4)ccn3)c2CC(=O)NS(=O)(=O)C(C)c2ccccc2)ccn1
InChIInChI=1S/C49H52F2N4O10S2/c1-29(2)38-22-36(50)24-40(42(38)26-45(57)55-67(61,62)48-21-35(28-65-48)49(5,6)58)34-14-17-53-47(20-34)64-18-15-30(3)39-23-37(51)25-41(33-13-16-52-46(19-33)63-7)43(39)27-44(56)54-66(59,60)31(4)32-11-9-8-10-12-32/h8-14,16-17,19-25,28-31,58H,15,18,26-27H2,1-7H3,(H,54,56)(H,55,57)
InChIKeyJXGUAJGKHFZHAB-UHFFFAOYSA-N
XLogP8.41
TPSA204.09 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.10
LogP ≤ 58.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-[4-fluoro-2-[2-[3-[5-fluoro-3-(2-methoxy-4-pyridinyl)-2-[2-oxo-2-(1-phenylethylsulfonylamino)ethyl]phenyl]butoxy]-4-pyridinyl]-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-[2-[3-[5-fluoro-3-(2-methoxy-4-pyridinyl)-2-[2-oxo-2-(1-phenylethylsulfonylamino)ethyl]phenyl]butoxy]-4-pyridinyl]-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylacetamide?
The IUPAC name of 2-[4-fluoro-2-[2-[3-[5-fluoro-3-(2-methoxy-4-pyridinyl)-2-[2-oxo-2-(1-phenylethylsulfonylamino)ethyl]phenyl]butoxy]-4-pyridinyl]-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylacetamide (CID 155463781) is 2-[4-fluoro-2-[2-[3-[5-fluoro-3-(2-methoxy-4-pyridinyl)-2-[2-oxo-2-(1-phenylethylsulfonylamino)ethyl]phenyl]butoxy]-4-pyridinyl]-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylacetamide.
What is the SMILES notation for 2-[4-fluoro-2-[2-[3-[5-fluoro-3-(2-methoxy-4-pyridinyl)-2-[2-oxo-2-(1-phenylethylsulfonylamino)ethyl]phenyl]butoxy]-4-pyridinyl]-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylacetamide?
The canonical SMILES for 2-[4-fluoro-2-[2-[3-[5-fluoro-3-(2-methoxy-4-pyridinyl)-2-[2-oxo-2-(1-phenylethylsulfonylamino)ethyl]phenyl]butoxy]-4-pyridinyl]-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylacetamide is COc1cc(-c2cc(F)cc(C(C)CCOc3cc(-c4cc(F)cc(C(C)C)c4CC(=O)NS(=O)(=O)c4cc(C(C)(C)O)co4)ccn3)c2CC(=O)NS(=O)(=O)C(C)c2ccccc2)ccn1.
What is the InChIKey of 2-[4-fluoro-2-[2-[3-[5-fluoro-3-(2-methoxy-4-pyridinyl)-2-[2-oxo-2-(1-phenylethylsulfonylamino)ethyl]phenyl]butoxy]-4-pyridinyl]-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylacetamide?
The InChIKey is JXGUAJGKHFZHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52F2N4O10S2/c1-29(2)38-22-36(50)24-40(42(38)26-45(57)55-67(61,62)48-21-35(28-65-48)49(5,6)58)34-14-17-53-47(20-34)64-18-15-30(3)39-23-37(51)25-41(33-13-16-52-46(19-33)63-7)43(39)27-44(56)54-66(59,60)31(4)32-11-9-8-10-12-32/h8-14,16-17,19-25,28-31,58H,15,18,26-27H2,1-7H3,(H,54,56)(H,55,57).
What are the key properties of 2-[4-fluoro-2-[2-[3-[5-fluoro-3-(2-methoxy-4-pyridinyl)-2-[2-oxo-2-(1-phenylethylsulfonylamino)ethyl]phenyl]butoxy]-4-pyridinyl]-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylacetamide?
2-[4-fluoro-2-[2-[3-[5-fluoro-3-(2-methoxy-4-pyridinyl)-2-[2-oxo-2-(1-phenylethylsulfonylamino)ethyl]phenyl]butoxy]-4-pyridinyl]-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylacetamide has a molecular weight of 959.10 g/mol, XLogP of 8.41, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-[2-[3-[5-fluoro-3-(2-methoxy-4-pyridinyl)-2-[2-oxo-2-(1-phenylethylsulfonylamino)ethyl]phenyl]butoxy]-4-pyridinyl]-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylacetamide is sourced from PubChem (CID 155463781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).