N-(5-ethenyl-2-pyridinyl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide

C43H31FN6O — CID 23537306

IUPACN-(5-ethenyl-2-pyridinyl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
SMILESC=Cc1ccc(NC(=O)c2ccc(-c3cnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)c6ccccc6)c5)cn34)cc2F)nc1
InChIInChI=1S/C43H31FN6O/c1-2-30-18-22-40(45-25-30)48-42(51)37-21-19-31(24-38(37)44)39-27-46-41-23-20-32(28-49(39)41)33-26-47-50(29-33)43(34-12-6-3-7-13-34,35-14-8-4-9-15-35)36-16-10-5-11-17-36/h2-29H,1H2,(H,45,48,51)
InChIKeyBHLMGKZSSWHGLU-UHFFFAOYSA-N
MW666.76 g/mol
LogP9.13
Rot. Bonds9

About N-(5-ethenyl-2-pyridinyl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide

N-(5-ethenyl-2-pyridinyl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide (PubChem CID 23537306) has the molecular formula C43H31FN6O and a molecular weight of 666.76 g/mol. Its IUPAC name is N-(5-ethenyl-2-pyridinyl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide.

Molecular Properties

Compound NameN-(5-ethenyl-2-pyridinyl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
PubChem CID23537306
Molecular FormulaC43H31FN6O
Molecular Weight666.76 g/mol
Exact Mass666.25
IUPAC NameN-(5-ethenyl-2-pyridinyl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
SMILESC=Cc1ccc(NC(=O)c2ccc(-c3cnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)c6ccccc6)c5)cn34)cc2F)nc1
InChIInChI=1S/C43H31FN6O/c1-2-30-18-22-40(45-25-30)48-42(51)37-21-19-31(24-38(37)44)39-27-46-41-23-20-32(28-49(39)41)33-26-47-50(29-33)43(34-12-6-3-7-13-34,35-14-8-4-9-15-35)36-16-10-5-11-17-36/h2-29H,1H2,(H,45,48,51)
InChIKeyBHLMGKZSSWHGLU-UHFFFAOYSA-N
XLogP9.13
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.76
LogP ≤ 59.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(5-ethenyl-2-pyridinyl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
The IUPAC name of N-(5-ethenyl-2-pyridinyl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide (CID 23537306) is N-(5-ethenyl-2-pyridinyl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide.
What is the SMILES notation for N-(5-ethenyl-2-pyridinyl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
The canonical SMILES for N-(5-ethenyl-2-pyridinyl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide is C=Cc1ccc(NC(=O)c2ccc(-c3cnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)c6ccccc6)c5)cn34)cc2F)nc1.
What is the InChIKey of N-(5-ethenyl-2-pyridinyl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
The InChIKey is BHLMGKZSSWHGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31FN6O/c1-2-30-18-22-40(45-25-30)48-42(51)37-21-19-31(24-38(37)44)39-27-46-41-23-20-32(28-49(39)41)33-26-47-50(29-33)43(34-12-6-3-7-13-34,35-14-8-4-9-15-35)36-16-10-5-11-17-36/h2-29H,1H2,(H,45,48,51).
What are the key properties of N-(5-ethenyl-2-pyridinyl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
N-(5-ethenyl-2-pyridinyl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide has a molecular weight of 666.76 g/mol, XLogP of 9.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethenyl-2-pyridinyl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide is sourced from PubChem (CID 23537306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).