4-[4-[3-[5-[[(2R)-2-isocyanopyrrolidin-1-yl]methyl]thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]benzonitrile

C46H35N7S — CID 58665969

IUPAC4-[4-[3-[5-[[(2R)-2-isocyanopyrrolidin-1-yl]methyl]thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]benzonitrile
SMILES[C-]#[N+][C@@H]1CCCN1Cc1ccc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(C#N)cc4)cn23)s1
InChIInChI=1S/C46H35N7S/c1-48-43-18-11-27-51(43)31-39-24-25-42(54-39)41-29-49-44-26-23-35(30-52(41)44)40-32-53(50-45(40)34-21-19-33(28-47)20-22-34)46(36-12-5-2-6-13-36,37-14-7-3-8-15-37)38-16-9-4-10-17-38/h2-10,12-17,19-26,29-30,32,43H,11,18,27,31H2/t43-/m0/s1
InChIKeyBIGWEKCQMNQTQA-QLKFWGTOSA-N
MW717.90 g/mol
LogP10.15
Rot. Bonds9

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

4-[4-[3-[5-[[(2R)-2-isocyanopyrrolidin-1-yl]methyl]thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]benzonitrile (PubChem CID 58665969) has the molecular formula C46H35N7S and a molecular weight of 717.90 g/mol. Its IUPAC name is 4-[4-[3-[5-[[(2R)-2-isocyanopyrrolidin-1-yl]methyl]thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-[5-[[(2R)-2-isocyanopyrrolidin-1-yl]methyl]thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]benzonitrile
PubChem CID58665969
Molecular FormulaC46H35N7S
Molecular Weight717.90 g/mol
Exact Mass717.27
IUPAC Name4-[4-[3-[5-[[(2R)-2-isocyanopyrrolidin-1-yl]methyl]thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]benzonitrile
SMILES[C-]#[N+][C@@H]1CCCN1Cc1ccc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(C#N)cc4)cn23)s1
InChIInChI=1S/C46H35N7S/c1-48-43-18-11-27-51(43)31-39-24-25-42(54-39)41-29-49-44-26-23-35(30-52(41)44)40-32-53(50-45(40)34-21-19-33(28-47)20-22-34)46(36-12-5-2-6-13-36,37-14-7-3-8-15-37)38-16-9-4-10-17-38/h2-10,12-17,19-26,29-30,32,43H,11,18,27,31H2/t43-/m0/s1
InChIKeyBIGWEKCQMNQTQA-QLKFWGTOSA-N
XLogP10.15
TPSA66.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.90
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(3-Chlorophenyl)thiophen-2-yl]-7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridine
CID 164612637
3-[5-(1-Methylpyrazol-4-yl)thiophen-2-yl]-7-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridine
CID 164614398
7-(1-Methylpyrazol-4-yl)-3-(5-pyridin-4-ylthiophen-2-yl)imidazo[1,2-a]pyridine
CID 164616134
3-[5-(4-Fluorophenyl)thiophen-2-yl]-7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridine
CID 164616414
7-(1-Methylpyrazol-4-yl)-3-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]imidazo[1,2-a]pyridine
CID 164616547
7-(1-Methylpyrazol-4-yl)-3-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]imidazo[1,2-a]pyridine
CID 164620635
3-[5-(4-Chlorophenyl)thiophen-2-yl]-7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridine
CID 164620855
4-[4-[4-(5-Methylthiophen-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]butanenitrile
CID 164621087
3-[4-[4-(5-Methylthiophen-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile
CID 164622669
7-(1-Methylpyrazol-4-yl)-3-(5-pyridin-3-ylthiophen-2-yl)imidazo[1,2-a]pyridine
CID 164625241
3-[5-(3-Fluorophenyl)thiophen-2-yl]-7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridine
CID 164627013
4-[6-(1-Benzylpyrazol-4-yl)imidazo[1,2-a]pyrazin-3-yl]benzonitrile
CID 155558591

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[5-[[(2R)-2-isocyanopyrrolidin-1-yl]methyl]thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]benzonitrile?
The IUPAC name of 4-[4-[3-[5-[[(2R)-2-isocyanopyrrolidin-1-yl]methyl]thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]benzonitrile (CID 58665969) is 4-[4-[3-[5-[[(2R)-2-isocyanopyrrolidin-1-yl]methyl]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-[[(2R)-2-isocyanopyrrolidin-1-yl]methyl]thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]benzonitrile?
The canonical SMILES for 4-[4-[3-[5-[[(2R)-2-isocyanopyrrolidin-1-yl]methyl]thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]benzonitrile is [C-]#[N+][C@@H]1CCCN1Cc1ccc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(C#N)cc4)cn23)s1.
What is the InChIKey of 4-[4-[3-[5-[[(2R)-2-isocyanopyrrolidin-1-yl]methyl]thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]benzonitrile?
The InChIKey is BIGWEKCQMNQTQA-QLKFWGTOSA-N. The full InChI is InChI=1S/C46H35N7S/c1-48-43-18-11-27-51(43)31-39-24-25-42(54-39)41-29-49-44-26-23-35(30-52(41)44)40-32-53(50-45(40)34-21-19-33(28-47)20-22-34)46(36-12-5-2-6-13-36,37-14-7-3-8-15-37)38-16-9-4-10-17-38/h2-10,12-17,19-26,29-30,32,43H,11,18,27,31H2/t43-/m0/s1.
What are the key properties of 4-[4-[3-[5-[[(2R)-2-isocyanopyrrolidin-1-yl]methyl]thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]benzonitrile?
4-[4-[3-[5-[[(2R)-2-isocyanopyrrolidin-1-yl]methyl]thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]benzonitrile has a molecular weight of 717.90 g/mol, XLogP of 10.15, 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-[[(2R)-2-isocyanopyrrolidin-1-yl]methyl]thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]benzonitrile is sourced from PubChem (CID 58665969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).