4-cyclopropyl-9-[2-fluoro-4-(4-pyrazol-1-ylphenyl)phenyl]sulfonyl-1-azaspiro[5.5]undecan-3-one

C28H30FN3O3S — CID 69095400

IUPAC4-cyclopropyl-9-[2-fluoro-4-(4-pyrazol-1-ylphenyl)phenyl]sulfonyl-1-azaspiro[5.5]undecan-3-one
SMILESO=C1CNC2(CCC(S(=O)(=O)c3ccc(-c4ccc(-n5cccn5)cc4)cc3F)CC2)CC1C1CC1
InChIInChI=1S/C28H30FN3O3S/c29-25-16-21(19-4-7-22(8-5-19)32-15-1-14-31-32)6-9-27(25)36(34,35)23-10-12-28(13-11-23)17-24(20-2-3-20)26(33)18-30-28/h1,4-9,14-16,20,23-24,30H,2-3,10-13,17-18H2
InChIKeyDBYUNPREXZAFKQ-UHFFFAOYSA-N
MW507.63 g/mol
LogP4.72
Rot. Bonds5

About 4-cyclopropyl-9-[2-fluoro-4-(4-pyrazol-1-ylphenyl)phenyl]sulfonyl-1-azaspiro[5.5]undecan-3-one

4-cyclopropyl-9-[2-fluoro-4-(4-pyrazol-1-ylphenyl)phenyl]sulfonyl-1-azaspiro[5.5]undecan-3-one (PubChem CID 69095400) has the molecular formula C28H30FN3O3S and a molecular weight of 507.63 g/mol. Its IUPAC name is 4-cyclopropyl-9-[2-fluoro-4-(4-pyrazol-1-ylphenyl)phenyl]sulfonyl-1-azaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-cyclopropyl-9-[2-fluoro-4-(4-pyrazol-1-ylphenyl)phenyl]sulfonyl-1-azaspiro[5.5]undecan-3-one
PubChem CID69095400
Molecular FormulaC28H30FN3O3S
Molecular Weight507.63 g/mol
Exact Mass507.20
IUPAC Name4-cyclopropyl-9-[2-fluoro-4-(4-pyrazol-1-ylphenyl)phenyl]sulfonyl-1-azaspiro[5.5]undecan-3-one
SMILESO=C1CNC2(CCC(S(=O)(=O)c3ccc(-c4ccc(-n5cccn5)cc4)cc3F)CC2)CC1C1CC1
InChIInChI=1S/C28H30FN3O3S/c29-25-16-21(19-4-7-22(8-5-19)32-15-1-14-31-32)6-9-27(25)36(34,35)23-10-12-28(13-11-23)17-24(20-2-3-20)26(33)18-30-28/h1,4-9,14-16,20,23-24,30H,2-3,10-13,17-18H2
InChIKeyDBYUNPREXZAFKQ-UHFFFAOYSA-N
XLogP4.72
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-9-[2-fluoro-4-(4-pyrazol-1-ylphenyl)phenyl]sulfonyl-1-azaspiro[5.5]undecan-3-one?
The IUPAC name of 4-cyclopropyl-9-[2-fluoro-4-(4-pyrazol-1-ylphenyl)phenyl]sulfonyl-1-azaspiro[5.5]undecan-3-one (CID 69095400) is 4-cyclopropyl-9-[2-fluoro-4-(4-pyrazol-1-ylphenyl)phenyl]sulfonyl-1-azaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-cyclopropyl-9-[2-fluoro-4-(4-pyrazol-1-ylphenyl)phenyl]sulfonyl-1-azaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-cyclopropyl-9-[2-fluoro-4-(4-pyrazol-1-ylphenyl)phenyl]sulfonyl-1-azaspiro[5.5]undecan-3-one is O=C1CNC2(CCC(S(=O)(=O)c3ccc(-c4ccc(-n5cccn5)cc4)cc3F)CC2)CC1C1CC1.
What is the InChIKey of 4-cyclopropyl-9-[2-fluoro-4-(4-pyrazol-1-ylphenyl)phenyl]sulfonyl-1-azaspiro[5.5]undecan-3-one?
The InChIKey is DBYUNPREXZAFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O3S/c29-25-16-21(19-4-7-22(8-5-19)32-15-1-14-31-32)6-9-27(25)36(34,35)23-10-12-28(13-11-23)17-24(20-2-3-20)26(33)18-30-28/h1,4-9,14-16,20,23-24,30H,2-3,10-13,17-18H2.
What are the key properties of 4-cyclopropyl-9-[2-fluoro-4-(4-pyrazol-1-ylphenyl)phenyl]sulfonyl-1-azaspiro[5.5]undecan-3-one?
4-cyclopropyl-9-[2-fluoro-4-(4-pyrazol-1-ylphenyl)phenyl]sulfonyl-1-azaspiro[5.5]undecan-3-one has a molecular weight of 507.63 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-9-[2-fluoro-4-(4-pyrazol-1-ylphenyl)phenyl]sulfonyl-1-azaspiro[5.5]undecan-3-one is sourced from PubChem (CID 69095400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).