pyrrolidin-1-yl-[5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]thiophen-2-yl]methanone

C41H32N6OS2 — CID 22031756

IUPACpyrrolidin-1-yl-[5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]thiophen-2-yl]methanone
SMILESO=C(c1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncc(-c4nccs4)n3c2)s1)N1CCCC1
InChIInChI=1S/C41H32N6OS2/c48-40(45-23-10-11-24-45)36-20-19-35(50-36)38-33(29-18-21-37-43-26-34(46(37)27-29)39-42-22-25-49-39)28-47(44-38)41(30-12-4-1-5-13-30,31-14-6-2-7-15-31)32-16-8-3-9-17-32/h1-9,12-22,25-28H,10-11,23-24H2
InChIKeyJZEYNOYXSXLXEI-UHFFFAOYSA-N
MW688.88 g/mol
LogP9.13
Rot. Bonds8

About pyrrolidin-1-yl-[5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]thiophen-2-yl]methanone

pyrrolidin-1-yl-[5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]thiophen-2-yl]methanone (PubChem CID 22031756) has the molecular formula C41H32N6OS2 and a molecular weight of 688.88 g/mol. Its IUPAC name is pyrrolidin-1-yl-[5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]thiophen-2-yl]methanone.

Molecular Properties

Compound Namepyrrolidin-1-yl-[5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]thiophen-2-yl]methanone
PubChem CID22031756
Molecular FormulaC41H32N6OS2
Molecular Weight688.88 g/mol
Exact Mass688.21
IUPAC Namepyrrolidin-1-yl-[5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]thiophen-2-yl]methanone
SMILESO=C(c1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncc(-c4nccs4)n3c2)s1)N1CCCC1
InChIInChI=1S/C41H32N6OS2/c48-40(45-23-10-11-24-45)36-20-19-35(50-36)38-33(29-18-21-37-43-26-34(46(37)27-29)39-42-22-25-49-39)28-47(44-38)41(30-12-4-1-5-13-30,31-14-6-2-7-15-31)32-16-8-3-9-17-32/h1-9,12-22,25-28H,10-11,23-24H2
InChIKeyJZEYNOYXSXLXEI-UHFFFAOYSA-N
XLogP9.13
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.88
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-[5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]thiophen-2-yl]methanone?
The IUPAC name of pyrrolidin-1-yl-[5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]thiophen-2-yl]methanone (CID 22031756) is pyrrolidin-1-yl-[5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]thiophen-2-yl]methanone.
What is the SMILES notation for pyrrolidin-1-yl-[5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]thiophen-2-yl]methanone?
The canonical SMILES for pyrrolidin-1-yl-[5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]thiophen-2-yl]methanone is O=C(c1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncc(-c4nccs4)n3c2)s1)N1CCCC1.
What is the InChIKey of pyrrolidin-1-yl-[5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]thiophen-2-yl]methanone?
The InChIKey is JZEYNOYXSXLXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32N6OS2/c48-40(45-23-10-11-24-45)36-20-19-35(50-36)38-33(29-18-21-37-43-26-34(46(37)27-29)39-42-22-25-49-39)28-47(44-38)41(30-12-4-1-5-13-30,31-14-6-2-7-15-31)32-16-8-3-9-17-32/h1-9,12-22,25-28H,10-11,23-24H2.
What are the key properties of pyrrolidin-1-yl-[5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]thiophen-2-yl]methanone?
pyrrolidin-1-yl-[5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]thiophen-2-yl]methanone has a molecular weight of 688.88 g/mol, XLogP of 9.13, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl-[5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]thiophen-2-yl]methanone is sourced from PubChem (CID 22031756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).