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

C45H36FN5O — CID 23537321

IUPAC2-fluoro-N-(2-phenylpropan-2-yl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
SMILESCC(C)(NC(=O)c1ccc(-c2cnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cn23)cc1F)c1ccccc1
InChIInChI=1S/C45H36FN5O/c1-44(2,35-15-7-3-8-16-35)49-43(52)39-25-23-32(27-40(39)46)41-29-47-42-26-24-33(30-50(41)42)34-28-48-51(31-34)45(36-17-9-4-10-18-36,37-19-11-5-12-20-37)38-21-13-6-14-22-38/h3-31H,1-2H3,(H,49,52)
InChIKeyQERLSUZSRZERCH-UHFFFAOYSA-N
MW681.82 g/mol
LogP9.51
Rot. Bonds9

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

2-fluoro-N-(2-phenylpropan-2-yl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide (PubChem CID 23537321) has the molecular formula C45H36FN5O and a molecular weight of 681.82 g/mol. Its IUPAC name is 2-fluoro-N-(2-phenylpropan-2-yl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-(2-phenylpropan-2-yl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
PubChem CID23537321
Molecular FormulaC45H36FN5O
Molecular Weight681.82 g/mol
Exact Mass681.29
IUPAC Name2-fluoro-N-(2-phenylpropan-2-yl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
SMILESCC(C)(NC(=O)c1ccc(-c2cnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cn23)cc1F)c1ccccc1
InChIInChI=1S/C45H36FN5O/c1-44(2,35-15-7-3-8-16-35)49-43(52)39-25-23-32(27-40(39)46)41-29-47-42-26-24-33(30-50(41)42)34-28-48-51(31-34)45(36-17-9-4-10-18-36,37-19-11-5-12-20-37)38-21-13-6-14-22-38/h3-31H,1-2H3,(H,49,52)
InChIKeyQERLSUZSRZERCH-UHFFFAOYSA-N
XLogP9.51
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.82
LogP ≤ 59.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-fluoro-N-(2-phenylpropan-2-yl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
The IUPAC name of 2-fluoro-N-(2-phenylpropan-2-yl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide (CID 23537321) is 2-fluoro-N-(2-phenylpropan-2-yl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-(2-phenylpropan-2-yl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
The canonical SMILES for 2-fluoro-N-(2-phenylpropan-2-yl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide is CC(C)(NC(=O)c1ccc(-c2cnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cn23)cc1F)c1ccccc1.
What is the InChIKey of 2-fluoro-N-(2-phenylpropan-2-yl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
The InChIKey is QERLSUZSRZERCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36FN5O/c1-44(2,35-15-7-3-8-16-35)49-43(52)39-25-23-32(27-40(39)46)41-29-47-42-26-24-33(30-50(41)42)34-28-48-51(31-34)45(36-17-9-4-10-18-36,37-19-11-5-12-20-37)38-21-13-6-14-22-38/h3-31H,1-2H3,(H,49,52).
What are the key properties of 2-fluoro-N-(2-phenylpropan-2-yl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
2-fluoro-N-(2-phenylpropan-2-yl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide has a molecular weight of 681.82 g/mol, XLogP of 9.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2-phenylpropan-2-yl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide is sourced from PubChem (CID 23537321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).