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

C28H22FN5O3S — CID 172616453

IUPAC3-[2-(4-fluorophenyl)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(F)cc2)n1
InChIInChI=1S/C28H22FN5O3S/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,18-19H2,1H3,(H,31,35)
InChIKeyXBZYVIKKOXYLCI-UHFFFAOYSA-N
MW527.58 g/mol
LogP3.51
Rot. Bonds6

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

3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide (PubChem CID 172616453) has the molecular formula C28H22FN5O3S and a molecular weight of 527.58 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide
PubChem CID172616453
Molecular FormulaC28H22FN5O3S
Molecular Weight527.58 g/mol
Exact Mass527.14
IUPAC Name3-[2-(4-fluorophenyl)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(F)cc2)n1
InChIInChI=1S/C28H22FN5O3S/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,18-19H2,1H3,(H,31,35)
InChIKeyXBZYVIKKOXYLCI-UHFFFAOYSA-N
XLogP3.51
TPSA98.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide?
The IUPAC name of 3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide (CID 172616453) is 3-[2-(4-fluorophenyl)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-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide?
The canonical SMILES for 3-[2-(4-fluorophenyl)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(F)cc2)n1.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide?
The InChIKey is XBZYVIKKOXYLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5O3S/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,18-19H2,1H3,(H,31,35).
What are the key properties of 3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide?
3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide has a molecular weight of 527.58 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-methylpyrazol-3-yl)methylsulfonyl]benzamide is sourced from PubChem (CID 172616453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).