1-[2-(1-cyclopropylethenyl)-4-fluoro-6-(2-methoxy-4-pyridinyl)phenyl]-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea

C25H26FN3O6S — CID 156738503

IUPAC1-[2-(1-cyclopropylethenyl)-4-fluoro-6-(2-methoxy-4-pyridinyl)phenyl]-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea
SMILESC=C(c1cc(F)cc(-c2ccnc(OC)c2)c1NC(=O)NS(=O)(=O)c1cc(C(C)(C)O)co1)C1CC1
InChIInChI=1S/C25H26FN3O6S/c1-14(15-5-6-15)19-11-18(26)12-20(16-7-8-27-21(9-16)34-4)23(19)28-24(30)29-36(32,33)22-10-17(13-35-22)25(2,3)31/h7-13,15,31H,1,5-6H2,2-4H3,(H2,28,29,30)
InChIKeyCEMSASHLMPQBSX-UHFFFAOYSA-N
MW515.56 g/mol
LogP4.65
Rot. Bonds8

About 1-[2-(1-cyclopropylethenyl)-4-fluoro-6-(2-methoxy-4-pyridinyl)phenyl]-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea

1-[2-(1-cyclopropylethenyl)-4-fluoro-6-(2-methoxy-4-pyridinyl)phenyl]-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea (PubChem CID 156738503) has the molecular formula C25H26FN3O6S and a molecular weight of 515.56 g/mol. Its IUPAC name is 1-[2-(1-cyclopropylethenyl)-4-fluoro-6-(2-methoxy-4-pyridinyl)phenyl]-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea.

Molecular Properties

Compound Name1-[2-(1-cyclopropylethenyl)-4-fluoro-6-(2-methoxy-4-pyridinyl)phenyl]-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea
PubChem CID156738503
Molecular FormulaC25H26FN3O6S
Molecular Weight515.56 g/mol
Exact Mass515.15
IUPAC Name1-[2-(1-cyclopropylethenyl)-4-fluoro-6-(2-methoxy-4-pyridinyl)phenyl]-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea
SMILESC=C(c1cc(F)cc(-c2ccnc(OC)c2)c1NC(=O)NS(=O)(=O)c1cc(C(C)(C)O)co1)C1CC1
InChIInChI=1S/C25H26FN3O6S/c1-14(15-5-6-15)19-11-18(26)12-20(16-7-8-27-21(9-16)34-4)23(19)28-24(30)29-36(32,33)22-10-17(13-35-22)25(2,3)31/h7-13,15,31H,1,5-6H2,2-4H3,(H2,28,29,30)
InChIKeyCEMSASHLMPQBSX-UHFFFAOYSA-N
XLogP4.65
TPSA130.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-cyclopropylethenyl)-4-fluoro-6-(2-methoxy-4-pyridinyl)phenyl]-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea?
The IUPAC name of 1-[2-(1-cyclopropylethenyl)-4-fluoro-6-(2-methoxy-4-pyridinyl)phenyl]-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea (CID 156738503) is 1-[2-(1-cyclopropylethenyl)-4-fluoro-6-(2-methoxy-4-pyridinyl)phenyl]-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea.
What is the SMILES notation for 1-[2-(1-cyclopropylethenyl)-4-fluoro-6-(2-methoxy-4-pyridinyl)phenyl]-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea?
The canonical SMILES for 1-[2-(1-cyclopropylethenyl)-4-fluoro-6-(2-methoxy-4-pyridinyl)phenyl]-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea is C=C(c1cc(F)cc(-c2ccnc(OC)c2)c1NC(=O)NS(=O)(=O)c1cc(C(C)(C)O)co1)C1CC1.
What is the InChIKey of 1-[2-(1-cyclopropylethenyl)-4-fluoro-6-(2-methoxy-4-pyridinyl)phenyl]-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea?
The InChIKey is CEMSASHLMPQBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O6S/c1-14(15-5-6-15)19-11-18(26)12-20(16-7-8-27-21(9-16)34-4)23(19)28-24(30)29-36(32,33)22-10-17(13-35-22)25(2,3)31/h7-13,15,31H,1,5-6H2,2-4H3,(H2,28,29,30).
What are the key properties of 1-[2-(1-cyclopropylethenyl)-4-fluoro-6-(2-methoxy-4-pyridinyl)phenyl]-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea?
1-[2-(1-cyclopropylethenyl)-4-fluoro-6-(2-methoxy-4-pyridinyl)phenyl]-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea has a molecular weight of 515.56 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-cyclopropylethenyl)-4-fluoro-6-(2-methoxy-4-pyridinyl)phenyl]-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea is sourced from PubChem (CID 156738503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).