4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzenesulfonamide

C41H32FN5O2S — CID 68812803

IUPAC4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)C5C=CC=CC5)nc4-c4ccc(F)cc4)cn23)cc1
InChIInChI=1S/C41H32FN5O2S/c42-35-21-16-30(17-22-35)40-37(31-20-25-39-44-26-38(46(39)27-31)29-18-23-36(24-19-29)50(43,48)49)28-47(45-40)41(32-10-4-1-5-11-32,33-12-6-2-7-13-33)34-14-8-3-9-15-34/h1-14,16-28,34H,15H2,(H2,43,48,49)
InChIKeyQFYUJCMUEHQDPF-UHFFFAOYSA-N
MW677.81 g/mol
LogP8.24
Rot. Bonds8

About 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzenesulfonamide

4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzenesulfonamide (PubChem CID 68812803) has the molecular formula C41H32FN5O2S and a molecular weight of 677.81 g/mol. Its IUPAC name is 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzenesulfonamide
PubChem CID68812803
Molecular FormulaC41H32FN5O2S
Molecular Weight677.81 g/mol
Exact Mass677.23
IUPAC Name4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)C5C=CC=CC5)nc4-c4ccc(F)cc4)cn23)cc1
InChIInChI=1S/C41H32FN5O2S/c42-35-21-16-30(17-22-35)40-37(31-20-25-39-44-26-38(46(39)27-31)29-18-23-36(24-19-29)50(43,48)49)28-47(45-40)41(32-10-4-1-5-11-32,33-12-6-2-7-13-33)34-14-8-3-9-15-34/h1-14,16-28,34H,15H2,(H2,43,48,49)
InChIKeyQFYUJCMUEHQDPF-UHFFFAOYSA-N
XLogP8.24
TPSA95.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.81
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzenesulfonamide?
The IUPAC name of 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzenesulfonamide (CID 68812803) is 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)C5C=CC=CC5)nc4-c4ccc(F)cc4)cn23)cc1.
What is the InChIKey of 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzenesulfonamide?
The InChIKey is QFYUJCMUEHQDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32FN5O2S/c42-35-21-16-30(17-22-35)40-37(31-20-25-39-44-26-38(46(39)27-31)29-18-23-36(24-19-29)50(43,48)49)28-47(45-40)41(32-10-4-1-5-11-32,33-12-6-2-7-13-33)34-14-8-3-9-15-34/h1-14,16-28,34H,15H2,(H2,43,48,49).
What are the key properties of 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzenesulfonamide?
4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzenesulfonamide has a molecular weight of 677.81 g/mol, XLogP of 8.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzenesulfonamide is sourced from PubChem (CID 68812803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).