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

C43H31F2N5O2 — CID 23537333

IUPAC2-fluoro-N-(3-fluoro-4-methoxyphenyl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
SMILESCOc1ccc(NC(=O)c2ccc(-c3cnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)c6ccccc6)c5)cn34)cc2F)cc1F
InChIInChI=1S/C43H31F2N5O2/c1-52-40-21-19-35(24-38(40)45)48-42(51)36-20-17-29(23-37(36)44)39-26-46-41-22-18-30(27-49(39)41)31-25-47-50(28-31)43(32-11-5-2-6-12-32,33-13-7-3-8-14-33)34-15-9-4-10-16-34/h2-28H,1H3,(H,48,51)
InChIKeyVNJGRKVLIWHLIN-UHFFFAOYSA-N
MW687.75 g/mol
LogP9.24
Rot. Bonds9

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

2-fluoro-N-(3-fluoro-4-methoxyphenyl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide (PubChem CID 23537333) has the molecular formula C43H31F2N5O2 and a molecular weight of 687.75 g/mol. Its IUPAC name is 2-fluoro-N-(3-fluoro-4-methoxyphenyl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-(3-fluoro-4-methoxyphenyl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
PubChem CID23537333
Molecular FormulaC43H31F2N5O2
Molecular Weight687.75 g/mol
Exact Mass687.24
IUPAC Name2-fluoro-N-(3-fluoro-4-methoxyphenyl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
SMILESCOc1ccc(NC(=O)c2ccc(-c3cnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)c6ccccc6)c5)cn34)cc2F)cc1F
InChIInChI=1S/C43H31F2N5O2/c1-52-40-21-19-35(24-38(40)45)48-42(51)36-20-17-29(23-37(36)44)39-26-46-41-22-18-30(27-49(39)41)31-25-47-50(28-31)43(32-11-5-2-6-12-32,33-13-7-3-8-14-33)34-15-9-4-10-16-34/h2-28H,1H3,(H,48,51)
InChIKeyVNJGRKVLIWHLIN-UHFFFAOYSA-N
XLogP9.24
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.75
LogP ≤ 59.24
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-(3-fluoro-4-methoxyphenyl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
The IUPAC name of 2-fluoro-N-(3-fluoro-4-methoxyphenyl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide (CID 23537333) is 2-fluoro-N-(3-fluoro-4-methoxyphenyl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-(3-fluoro-4-methoxyphenyl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
The canonical SMILES for 2-fluoro-N-(3-fluoro-4-methoxyphenyl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide is COc1ccc(NC(=O)c2ccc(-c3cnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)c6ccccc6)c5)cn34)cc2F)cc1F.
What is the InChIKey of 2-fluoro-N-(3-fluoro-4-methoxyphenyl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
The InChIKey is VNJGRKVLIWHLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31F2N5O2/c1-52-40-21-19-35(24-38(40)45)48-42(51)36-20-17-29(23-37(36)44)39-26-46-41-22-18-30(27-49(39)41)31-25-47-50(28-31)43(32-11-5-2-6-12-32,33-13-7-3-8-14-33)34-15-9-4-10-16-34/h2-28H,1H3,(H,48,51).
What are the key properties of 2-fluoro-N-(3-fluoro-4-methoxyphenyl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
2-fluoro-N-(3-fluoro-4-methoxyphenyl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide has a molecular weight of 687.75 g/mol, XLogP of 9.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(3-fluoro-4-methoxyphenyl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide is sourced from PubChem (CID 23537333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).