1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea

C22H25FN4O3S — CID 137403804

IUPAC1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea
SMILESO=C(Nc1c(-c2ccncc2)cc(F)c2c1CCC2)NS(=O)(=O)C1CN(C2CCC2)C1
InChIInChI=1S/C22H25FN4O3S/c23-20-11-19(14-7-9-24-10-8-14)21(18-6-2-5-17(18)20)25-22(28)26-31(29,30)16-12-27(13-16)15-3-1-4-15/h7-11,15-16H,1-6,12-13H2,(H2,25,26,28)
InChIKeySGRPRTFSECKYPJ-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.06
Rot. Bonds5

About 1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea

1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea (PubChem CID 137403804) has the molecular formula C22H25FN4O3S and a molecular weight of 444.53 g/mol. Its IUPAC name is 1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea.

Molecular Properties

Compound Name1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea
PubChem CID137403804
Molecular FormulaC22H25FN4O3S
Molecular Weight444.53 g/mol
Exact Mass444.16
IUPAC Name1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea
SMILESO=C(Nc1c(-c2ccncc2)cc(F)c2c1CCC2)NS(=O)(=O)C1CN(C2CCC2)C1
InChIInChI=1S/C22H25FN4O3S/c23-20-11-19(14-7-9-24-10-8-14)21(18-6-2-5-17(18)20)25-22(28)26-31(29,30)16-12-27(13-16)15-3-1-4-15/h7-11,15-16H,1-6,12-13H2,(H2,25,26,28)
InChIKeySGRPRTFSECKYPJ-UHFFFAOYSA-N
XLogP3.06
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea?
The IUPAC name of 1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea (CID 137403804) is 1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea.
What is the SMILES notation for 1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea?
The canonical SMILES for 1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea is O=C(Nc1c(-c2ccncc2)cc(F)c2c1CCC2)NS(=O)(=O)C1CN(C2CCC2)C1.
What is the InChIKey of 1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea?
The InChIKey is SGRPRTFSECKYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3S/c23-20-11-19(14-7-9-24-10-8-14)21(18-6-2-5-17(18)20)25-22(28)26-31(29,30)16-12-27(13-16)15-3-1-4-15/h7-11,15-16H,1-6,12-13H2,(H2,25,26,28).
What are the key properties of 1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea?
1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea has a molecular weight of 444.53 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea is sourced from PubChem (CID 137403804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).