N-[(4-methoxyphenyl)methyl]-4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzamide

C49H38N6O2 — CID 22031708

IUPACN-[(4-methoxyphenyl)methyl]-4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3-c3ccc4ncc(-c5ccccn5)n4c3)cc2)cc1
InChIInChI=1S/C49H38N6O2/c1-57-42-27-20-35(21-28-42)31-52-48(56)37-24-22-36(23-25-37)47-43(38-26-29-46-51-32-45(54(46)33-38)44-19-11-12-30-50-44)34-55(53-47)49(39-13-5-2-6-14-39,40-15-7-3-8-16-40)41-17-9-4-10-18-41/h2-30,32-34H,31H2,1H3,(H,52,56)
InChIKeyRSIGJZREAJDBBW-UHFFFAOYSA-N
MW742.88 g/mol
LogP9.71
Rot. Bonds11

About N-[(4-methoxyphenyl)methyl]-4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzamide

N-[(4-methoxyphenyl)methyl]-4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzamide (PubChem CID 22031708) has the molecular formula C49H38N6O2 and a molecular weight of 742.88 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzamide
PubChem CID22031708
Molecular FormulaC49H38N6O2
Molecular Weight742.88 g/mol
Exact Mass742.31
IUPAC NameN-[(4-methoxyphenyl)methyl]-4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3-c3ccc4ncc(-c5ccccn5)n4c3)cc2)cc1
InChIInChI=1S/C49H38N6O2/c1-57-42-27-20-35(21-28-42)31-52-48(56)37-24-22-36(23-25-37)47-43(38-26-29-46-51-32-45(54(46)33-38)44-19-11-12-30-50-44)34-55(53-47)49(39-13-5-2-6-14-39,40-15-7-3-8-16-40)41-17-9-4-10-18-41/h2-30,32-34H,31H2,1H3,(H,52,56)
InChIKeyRSIGJZREAJDBBW-UHFFFAOYSA-N
XLogP9.71
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.88
LogP ≤ 59.71
H-Bond Donors ≤ 51
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 N-[(4-methoxyphenyl)methyl]-4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzamide (CID 22031708) is N-[(4-methoxyphenyl)methyl]-4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzamide is COc1ccc(CNC(=O)c2ccc(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3-c3ccc4ncc(-c5ccccn5)n4c3)cc2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzamide?
The InChIKey is RSIGJZREAJDBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H38N6O2/c1-57-42-27-20-35(21-28-42)31-52-48(56)37-24-22-36(23-25-37)47-43(38-26-29-46-51-32-45(54(46)33-38)44-19-11-12-30-50-44)34-55(53-47)49(39-13-5-2-6-14-39,40-15-7-3-8-16-40)41-17-9-4-10-18-41/h2-30,32-34H,31H2,1H3,(H,52,56).
What are the key properties of N-[(4-methoxyphenyl)methyl]-4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzamide?
N-[(4-methoxyphenyl)methyl]-4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzamide has a molecular weight of 742.88 g/mol, XLogP of 9.71, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzamide is sourced from PubChem (CID 22031708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).