1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine

C25H23F3N4O4S — CID 59238674

IUPAC1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cnn(C(F)(F)F)c2)c2cc(C3CCC4(CC3)OCCO4)cnc21
InChIInChI=1S/C25H23F3N4O4S/c26-25(27,28)32-15-19(14-30-32)22-16-31(37(33,34)20-4-2-1-3-5-20)23-21(22)12-18(13-29-23)17-6-8-24(9-7-17)35-10-11-36-24/h1-5,12-17H,6-11H2
InChIKeySUEDCNQKBPAWPX-UHFFFAOYSA-N
MW532.54 g/mol
LogP5.01
Rot. Bonds4

About 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine (PubChem CID 59238674) has the molecular formula C25H23F3N4O4S and a molecular weight of 532.54 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine
PubChem CID59238674
Molecular FormulaC25H23F3N4O4S
Molecular Weight532.54 g/mol
Exact Mass532.14
IUPAC Name1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cnn(C(F)(F)F)c2)c2cc(C3CCC4(CC3)OCCO4)cnc21
InChIInChI=1S/C25H23F3N4O4S/c26-25(27,28)32-15-19(14-30-32)22-16-31(37(33,34)20-4-2-1-3-5-20)23-21(22)12-18(13-29-23)17-6-8-24(9-7-17)35-10-11-36-24/h1-5,12-17H,6-11H2
InChIKeySUEDCNQKBPAWPX-UHFFFAOYSA-N
XLogP5.01
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.54
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine (CID 59238674) is 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine is O=S(=O)(c1ccccc1)n1cc(-c2cnn(C(F)(F)F)c2)c2cc(C3CCC4(CC3)OCCO4)cnc21.
What is the InChIKey of 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine?
The InChIKey is SUEDCNQKBPAWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O4S/c26-25(27,28)32-15-19(14-30-32)22-16-31(37(33,34)20-4-2-1-3-5-20)23-21(22)12-18(13-29-23)17-6-8-24(9-7-17)35-10-11-36-24/h1-5,12-17H,6-11H2.
What are the key properties of 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine has a molecular weight of 532.54 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59238674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).