3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfonylpropanamide

C25H29FN2O5S2 — CID 150681272

IUPAC3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfonylpropanamide
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2CCC(=O)NS(=O)(=O)c2cc(C(C)(C)O)cs2)ccn1
InChIInChI=1S/C25H29FN2O5S2/c1-15(2)20-12-18(26)13-21(16-8-9-27-23(10-16)33-5)19(20)6-7-22(29)28-35(31,32)24-11-17(14-34-24)25(3,4)30/h8-15,30H,6-7H2,1-5H3,(H,28,29)
InChIKeyJHXRCBKWXHAFFN-UHFFFAOYSA-N
MW520.65 g/mol
LogP4.75
Rot. Bonds9

About 3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfonylpropanamide

3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfonylpropanamide (PubChem CID 150681272) has the molecular formula C25H29FN2O5S2 and a molecular weight of 520.65 g/mol. Its IUPAC name is 3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfonylpropanamide.

Molecular Properties

Compound Name3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfonylpropanamide
PubChem CID150681272
Molecular FormulaC25H29FN2O5S2
Molecular Weight520.65 g/mol
Exact Mass520.15
IUPAC Name3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfonylpropanamide
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2CCC(=O)NS(=O)(=O)c2cc(C(C)(C)O)cs2)ccn1
InChIInChI=1S/C25H29FN2O5S2/c1-15(2)20-12-18(26)13-21(16-8-9-27-23(10-16)33-5)19(20)6-7-22(29)28-35(31,32)24-11-17(14-34-24)25(3,4)30/h8-15,30H,6-7H2,1-5H3,(H,28,29)
InChIKeyJHXRCBKWXHAFFN-UHFFFAOYSA-N
XLogP4.75
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.65
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfonylpropanamide?
The IUPAC name of 3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfonylpropanamide (CID 150681272) is 3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfonylpropanamide.
What is the SMILES notation for 3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfonylpropanamide?
The canonical SMILES for 3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfonylpropanamide is COc1cc(-c2cc(F)cc(C(C)C)c2CCC(=O)NS(=O)(=O)c2cc(C(C)(C)O)cs2)ccn1.
What is the InChIKey of 3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfonylpropanamide?
The InChIKey is JHXRCBKWXHAFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O5S2/c1-15(2)20-12-18(26)13-21(16-8-9-27-23(10-16)33-5)19(20)6-7-22(29)28-35(31,32)24-11-17(14-34-24)25(3,4)30/h8-15,30H,6-7H2,1-5H3,(H,28,29).
What are the key properties of 3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfonylpropanamide?
3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfonylpropanamide has a molecular weight of 520.65 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfonylpropanamide is sourced from PubChem (CID 150681272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).