3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylindol-6-yl)methylsulfonyl]benzamide

C33H25FN4O3S — CID 172616326

IUPAC3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylindol-6-yl)methylsulfonyl]benzamide
SMILESCn1ccc2ccc(CS(=O)(=O)c3ccc(C(=O)NCc4ccn5ccnc5c4)cc3C#Cc3ccc(F)cc3)cc21
InChIInChI=1S/C33H25FN4O3S/c1-37-15-13-26-6-3-25(18-30(26)37)22-42(40,41)31-11-8-28(20-27(31)7-2-23-4-9-29(34)10-5-23)33(39)36-21-24-12-16-38-17-14-35-32(38)19-24/h3-6,8-20H,21-22H2,1H3,(H,36,39)
InChIKeyJCVCAIRFXPIKEZ-UHFFFAOYSA-N
MW576.65 g/mol
LogP5.27
Rot. Bonds6

About 3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylindol-6-yl)methylsulfonyl]benzamide

3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylindol-6-yl)methylsulfonyl]benzamide (PubChem CID 172616326) has the molecular formula C33H25FN4O3S and a molecular weight of 576.65 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylindol-6-yl)methylsulfonyl]benzamide.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylindol-6-yl)methylsulfonyl]benzamide
PubChem CID172616326
Molecular FormulaC33H25FN4O3S
Molecular Weight576.65 g/mol
Exact Mass576.16
IUPAC Name3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylindol-6-yl)methylsulfonyl]benzamide
SMILESCn1ccc2ccc(CS(=O)(=O)c3ccc(C(=O)NCc4ccn5ccnc5c4)cc3C#Cc3ccc(F)cc3)cc21
InChIInChI=1S/C33H25FN4O3S/c1-37-15-13-26-6-3-25(18-30(26)37)22-42(40,41)31-11-8-28(20-27(31)7-2-23-4-9-29(34)10-5-23)33(39)36-21-24-12-16-38-17-14-35-32(38)19-24/h3-6,8-20H,21-22H2,1H3,(H,36,39)
InChIKeyJCVCAIRFXPIKEZ-UHFFFAOYSA-N
XLogP5.27
TPSA85.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.65
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-aminophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide
CID 172616096
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-[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)-1,3-oxazol-5-yl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide
CID 172616255
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
N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-(1-propan-2-ylsulfonylazetidin-3-yl)benzamide
CID 86701965
4-[[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]sulfonylmethyl]benzoic acid
CID 172616343
3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-(pyridin-4-ylmethylsulfonyl)benzamide
CID 172616239
3-[2-(4-fluorophenyl)ethynyl]-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 172616446
3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-imidazol-5-yl)propyl]-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide
CID 172616374
3-[2-(4-fluorophenyl)ethynyl]-4-[(1-methylpyrazol-3-yl)sulfamoyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 172616382

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylindol-6-yl)methylsulfonyl]benzamide?
The IUPAC name of 3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylindol-6-yl)methylsulfonyl]benzamide (CID 172616326) is 3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylindol-6-yl)methylsulfonyl]benzamide.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylindol-6-yl)methylsulfonyl]benzamide?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylindol-6-yl)methylsulfonyl]benzamide is Cn1ccc2ccc(CS(=O)(=O)c3ccc(C(=O)NCc4ccn5ccnc5c4)cc3C#Cc3ccc(F)cc3)cc21.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylindol-6-yl)methylsulfonyl]benzamide?
The InChIKey is JCVCAIRFXPIKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25FN4O3S/c1-37-15-13-26-6-3-25(18-30(26)37)22-42(40,41)31-11-8-28(20-27(31)7-2-23-4-9-29(34)10-5-23)33(39)36-21-24-12-16-38-17-14-35-32(38)19-24/h3-6,8-20H,21-22H2,1H3,(H,36,39).
What are the key properties of 3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylindol-6-yl)methylsulfonyl]benzamide?
3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylindol-6-yl)methylsulfonyl]benzamide has a molecular weight of 576.65 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylindol-6-yl)methylsulfonyl]benzamide is sourced from PubChem (CID 172616326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).