2-(4-chlorophenyl)-3-[1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]triazol-4-yl]imidazo[1,2-a]pyridine

C26H23ClN6O2S — CID 155255069

IUPAC2-(4-chlorophenyl)-3-[1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]triazol-4-yl]imidazo[1,2-a]pyridine
SMILESO=S(=O)(c1ccc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4ccccn34)nn2)cc1)N1CCCC1
InChIInChI=1S/C26H23ClN6O2S/c27-21-10-8-20(9-11-21)25-26(33-16-2-1-5-24(33)28-25)23-18-31(30-29-23)17-19-6-12-22(13-7-19)36(34,35)32-14-3-4-15-32/h1-2,5-13,16,18H,3-4,14-15,17H2
InChIKeyUWIYSTDQGRXRBU-UHFFFAOYSA-N
MW519.03 g/mol
LogP4.75
Rot. Bonds6

About 2-(4-chlorophenyl)-3-[1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]triazol-4-yl]imidazo[1,2-a]pyridine

2-(4-chlorophenyl)-3-[1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]triazol-4-yl]imidazo[1,2-a]pyridine (PubChem CID 155255069) has the molecular formula C26H23ClN6O2S and a molecular weight of 519.03 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-[1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]triazol-4-yl]imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-[1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]triazol-4-yl]imidazo[1,2-a]pyridine
PubChem CID155255069
Molecular FormulaC26H23ClN6O2S
Molecular Weight519.03 g/mol
Exact Mass518.13
IUPAC Name2-(4-chlorophenyl)-3-[1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]triazol-4-yl]imidazo[1,2-a]pyridine
SMILESO=S(=O)(c1ccc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4ccccn34)nn2)cc1)N1CCCC1
InChIInChI=1S/C26H23ClN6O2S/c27-21-10-8-20(9-11-21)25-26(33-16-2-1-5-24(33)28-25)23-18-31(30-29-23)17-19-6-12-22(13-7-19)36(34,35)32-14-3-4-15-32/h1-2,5-13,16,18H,3-4,14-15,17H2
InChIKeyUWIYSTDQGRXRBU-UHFFFAOYSA-N
XLogP4.75
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.03
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-[1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]triazol-4-yl]imidazo[1,2-a]pyridine?
The IUPAC name of 2-(4-chlorophenyl)-3-[1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]triazol-4-yl]imidazo[1,2-a]pyridine (CID 155255069) is 2-(4-chlorophenyl)-3-[1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]triazol-4-yl]imidazo[1,2-a]pyridine.
What is the SMILES notation for 2-(4-chlorophenyl)-3-[1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]triazol-4-yl]imidazo[1,2-a]pyridine?
The canonical SMILES for 2-(4-chlorophenyl)-3-[1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]triazol-4-yl]imidazo[1,2-a]pyridine is O=S(=O)(c1ccc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4ccccn34)nn2)cc1)N1CCCC1.
What is the InChIKey of 2-(4-chlorophenyl)-3-[1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]triazol-4-yl]imidazo[1,2-a]pyridine?
The InChIKey is UWIYSTDQGRXRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O2S/c27-21-10-8-20(9-11-21)25-26(33-16-2-1-5-24(33)28-25)23-18-31(30-29-23)17-19-6-12-22(13-7-19)36(34,35)32-14-3-4-15-32/h1-2,5-13,16,18H,3-4,14-15,17H2.
What are the key properties of 2-(4-chlorophenyl)-3-[1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]triazol-4-yl]imidazo[1,2-a]pyridine?
2-(4-chlorophenyl)-3-[1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]triazol-4-yl]imidazo[1,2-a]pyridine has a molecular weight of 519.03 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-[1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]triazol-4-yl]imidazo[1,2-a]pyridine is sourced from PubChem (CID 155255069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).