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

C47H37F2N5O2 — CID 23537324

IUPAC2-fluoro-N-[1-(2-fluoro-4-methylphenyl)-2-methyl-1-oxopropan-2-yl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
SMILESCc1ccc(C(=O)C(C)(C)NC(=O)c2ccc(-c3cnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)c6ccccc6)c5)cn34)cc2F)c(F)c1
InChIInChI=1S/C47H37F2N5O2/c1-31-19-22-38(40(48)25-31)44(55)46(2,3)52-45(56)39-23-20-32(26-41(39)49)42-28-50-43-24-21-33(29-53(42)43)34-27-51-54(30-34)47(35-13-7-4-8-14-35,36-15-9-5-10-16-36)37-17-11-6-12-18-37/h4-30H,1-3H3,(H,52,56)
InChIKeyJVYVKTHFLBGGDS-UHFFFAOYSA-N
MW741.84 g/mol
LogP9.68
Rot. Bonds10

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

2-fluoro-N-[1-(2-fluoro-4-methylphenyl)-2-methyl-1-oxopropan-2-yl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide (PubChem CID 23537324) has the molecular formula C47H37F2N5O2 and a molecular weight of 741.84 g/mol. Its IUPAC name is 2-fluoro-N-[1-(2-fluoro-4-methylphenyl)-2-methyl-1-oxopropan-2-yl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[1-(2-fluoro-4-methylphenyl)-2-methyl-1-oxopropan-2-yl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
PubChem CID23537324
Molecular FormulaC47H37F2N5O2
Molecular Weight741.84 g/mol
Exact Mass741.29
IUPAC Name2-fluoro-N-[1-(2-fluoro-4-methylphenyl)-2-methyl-1-oxopropan-2-yl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
SMILESCc1ccc(C(=O)C(C)(C)NC(=O)c2ccc(-c3cnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)c6ccccc6)c5)cn34)cc2F)c(F)c1
InChIInChI=1S/C47H37F2N5O2/c1-31-19-22-38(40(48)25-31)44(55)46(2,3)52-45(56)39-23-20-32(26-41(39)49)42-28-50-43-24-21-33(29-53(42)43)34-27-51-54(30-34)47(35-13-7-4-8-14-35,36-15-9-5-10-16-36)37-17-11-6-12-18-37/h4-30H,1-3H3,(H,52,56)
InChIKeyJVYVKTHFLBGGDS-UHFFFAOYSA-N
XLogP9.68
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.84
LogP ≤ 59.68
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 2-fluoro-N-[1-(2-fluoro-4-methylphenyl)-2-methyl-1-oxopropan-2-yl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
The IUPAC name of 2-fluoro-N-[1-(2-fluoro-4-methylphenyl)-2-methyl-1-oxopropan-2-yl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide (CID 23537324) is 2-fluoro-N-[1-(2-fluoro-4-methylphenyl)-2-methyl-1-oxopropan-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-[1-(2-fluoro-4-methylphenyl)-2-methyl-1-oxopropan-2-yl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[1-(2-fluoro-4-methylphenyl)-2-methyl-1-oxopropan-2-yl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide is Cc1ccc(C(=O)C(C)(C)NC(=O)c2ccc(-c3cnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)c6ccccc6)c5)cn34)cc2F)c(F)c1.
What is the InChIKey of 2-fluoro-N-[1-(2-fluoro-4-methylphenyl)-2-methyl-1-oxopropan-2-yl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
The InChIKey is JVYVKTHFLBGGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H37F2N5O2/c1-31-19-22-38(40(48)25-31)44(55)46(2,3)52-45(56)39-23-20-32(26-41(39)49)42-28-50-43-24-21-33(29-53(42)43)34-27-51-54(30-34)47(35-13-7-4-8-14-35,36-15-9-5-10-16-36)37-17-11-6-12-18-37/h4-30H,1-3H3,(H,52,56).
What are the key properties of 2-fluoro-N-[1-(2-fluoro-4-methylphenyl)-2-methyl-1-oxopropan-2-yl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
2-fluoro-N-[1-(2-fluoro-4-methylphenyl)-2-methyl-1-oxopropan-2-yl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide has a molecular weight of 741.84 g/mol, XLogP of 9.68, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[1-(2-fluoro-4-methylphenyl)-2-methyl-1-oxopropan-2-yl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide is sourced from PubChem (CID 23537324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).