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

C45H36N6S — CID 68812196

IUPAC4-[4-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncc(-c4ccc(CN5CCCC5)s4)n3c2)cc1
InChIInChI=1S/C45H36N6S/c46-28-33-18-20-34(21-19-33)44-40(35-22-25-43-47-29-41(50(43)30-35)42-24-23-39(52-42)31-49-26-10-11-27-49)32-51(48-44)45(36-12-4-1-5-13-36,37-14-6-2-7-15-37)38-16-8-3-9-17-38/h1-9,12-25,29-30,32H,10-11,26-27,31H2
InChIKeyNNPBZLXHHXAGED-UHFFFAOYSA-N
MW692.89 g/mol
LogP9.90
Rot. Bonds9

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

4-[4-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]benzonitrile (PubChem CID 68812196) has the molecular formula C45H36N6S and a molecular weight of 692.89 g/mol. Its IUPAC name is 4-[4-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]benzonitrile
PubChem CID68812196
Molecular FormulaC45H36N6S
Molecular Weight692.89 g/mol
Exact Mass692.27
IUPAC Name4-[4-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncc(-c4ccc(CN5CCCC5)s4)n3c2)cc1
InChIInChI=1S/C45H36N6S/c46-28-33-18-20-34(21-19-33)44-40(35-22-25-43-47-29-41(50(43)30-35)42-24-23-39(52-42)31-49-26-10-11-27-49)32-51(48-44)45(36-12-4-1-5-13-36,37-14-6-2-7-15-37)38-16-8-3-9-17-38/h1-9,12-25,29-30,32H,10-11,26-27,31H2
InChIKeyNNPBZLXHHXAGED-UHFFFAOYSA-N
XLogP9.90
TPSA62.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.89
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-[4-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]benzonitrile?
The IUPAC name of 4-[4-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]benzonitrile (CID 68812196) is 4-[4-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[4-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]benzonitrile?
The canonical SMILES for 4-[4-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]benzonitrile is N#Cc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncc(-c4ccc(CN5CCCC5)s4)n3c2)cc1.
What is the InChIKey of 4-[4-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]benzonitrile?
The InChIKey is NNPBZLXHHXAGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36N6S/c46-28-33-18-20-34(21-19-33)44-40(35-22-25-43-47-29-41(50(43)30-35)42-24-23-39(52-42)31-49-26-10-11-27-49)32-51(48-44)45(36-12-4-1-5-13-36,37-14-6-2-7-15-37)38-16-8-3-9-17-38/h1-9,12-25,29-30,32H,10-11,26-27,31H2.
What are the key properties of 4-[4-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]benzonitrile?
4-[4-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]benzonitrile has a molecular weight of 692.89 g/mol, XLogP of 9.90, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]benzonitrile is sourced from PubChem (CID 68812196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).