3-[2-(4-aminophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide

C28H24N6O3S — CID 172616096

IUPAC3-[2-(4-aminophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide
SMILESCn1ccc(CS(=O)(=O)c2ccc(C(=O)NCc3ccn4ccnc4c3)cc2C#Cc2ccc(N)cc2)n1
InChIInChI=1S/C28H24N6O3S/c1-33-13-11-25(32-33)19-38(36,37)26-9-6-23(17-22(26)5-2-20-3-7-24(29)8-4-20)28(35)31-18-21-10-14-34-15-12-30-27(34)16-21/h3-4,6-17H,18-19,29H2,1H3,(H,31,35)
InChIKeyOMRIIWWFJPFXIJ-UHFFFAOYSA-N
MW524.61 g/mol
LogP2.95
Rot. Bonds6

About 3-[2-(4-aminophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide

3-[2-(4-aminophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide (PubChem CID 172616096) has the molecular formula C28H24N6O3S and a molecular weight of 524.61 g/mol. Its IUPAC name is 3-[2-(4-aminophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide.

Molecular Properties

Compound Name3-[2-(4-aminophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide
PubChem CID172616096
Molecular FormulaC28H24N6O3S
Molecular Weight524.61 g/mol
Exact Mass524.16
IUPAC Name3-[2-(4-aminophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide
SMILESCn1ccc(CS(=O)(=O)c2ccc(C(=O)NCc3ccn4ccnc4c3)cc2C#Cc2ccc(N)cc2)n1
InChIInChI=1S/C28H24N6O3S/c1-33-13-11-25(32-33)19-38(36,37)26-9-6-23(17-22(26)5-2-20-3-7-24(29)8-4-20)28(35)31-18-21-10-14-34-15-12-30-27(34)16-21/h3-4,6-17H,18-19,29H2,1H3,(H,31,35)
InChIKeyOMRIIWWFJPFXIJ-UHFFFAOYSA-N
XLogP2.95
TPSA124.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide
CID 172616453
3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylindol-6-yl)methylsulfonyl]benzamide
CID 172616326
N-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]ethynyl]-4-(1H-pyrazol-5-ylmethylsulfonyl)benzamide
CID 172616384
3-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide
CID 172616255
3-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide
CID 172616341
3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-imidazol-5-yl)propyl]-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide
CID 172616374
4-[(1-methylpyrazol-3-yl)methylsulfonyl]-3-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 172616514
1-methyl-N-[4-[2-[2-[(1-methylpyrazol-3-yl)methylsulfonyl]-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]phenyl]pyrazole-4-carboxamide
CID 172616493
3-[[2-[2-(4-fluorophenyl)ethynyl]-4-(imidazo[1,2-a]pyridin-7-ylmethylcarbamoyl)phenyl]sulfanylmethyl]-N-(2,2,2-trifluoroethyl)pyrazole-1-carboxamide
CID 172616294
3-[2-[[4-[2-[2-[(1-methylpyrazol-3-yl)methylsulfonyl]-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]benzoyl]amino]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 172616513
N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-(1-propan-2-ylsulfonylazetidin-3-yl)benzamide
CID 86701965
methyl 4-[(imidazo[1,2-a]pyridine-7-carbonylamino)methyl]benzoate
CID 175026463

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-aminophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide?
The IUPAC name of 3-[2-(4-aminophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide (CID 172616096) is 3-[2-(4-aminophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide.
What is the SMILES notation for 3-[2-(4-aminophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide?
The canonical SMILES for 3-[2-(4-aminophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide is Cn1ccc(CS(=O)(=O)c2ccc(C(=O)NCc3ccn4ccnc4c3)cc2C#Cc2ccc(N)cc2)n1.
What is the InChIKey of 3-[2-(4-aminophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide?
The InChIKey is OMRIIWWFJPFXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O3S/c1-33-13-11-25(32-33)19-38(36,37)26-9-6-23(17-22(26)5-2-20-3-7-24(29)8-4-20)28(35)31-18-21-10-14-34-15-12-30-27(34)16-21/h3-4,6-17H,18-19,29H2,1H3,(H,31,35).
What are the key properties of 3-[2-(4-aminophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide?
3-[2-(4-aminophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide has a molecular weight of 524.61 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-aminophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide is sourced from PubChem (CID 172616096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).