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

C43H28F2N6OS — CID 23537359

IUPAC2-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
SMILESO=C(Nc1nc2ccc(F)cc2s1)c1ccc(-c2cnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cn23)cc1F
InChIInChI=1S/C43H28F2N6OS/c44-34-18-20-37-39(23-34)53-42(48-37)49-41(52)35-19-16-28(22-36(35)45)38-25-46-40-21-17-29(26-50(38)40)30-24-47-51(27-30)43(31-10-4-1-5-11-31,32-12-6-2-7-13-32)33-14-8-3-9-15-33/h1-27H,(H,48,49,52)
InChIKeyBTDMIMDYZPPUAX-UHFFFAOYSA-N
MW714.80 g/mol
LogP9.85
Rot. Bonds8

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

2-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide (PubChem CID 23537359) has the molecular formula C43H28F2N6OS and a molecular weight of 714.80 g/mol. Its IUPAC name is 2-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
PubChem CID23537359
Molecular FormulaC43H28F2N6OS
Molecular Weight714.80 g/mol
Exact Mass714.20
IUPAC Name2-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
SMILESO=C(Nc1nc2ccc(F)cc2s1)c1ccc(-c2cnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cn23)cc1F
InChIInChI=1S/C43H28F2N6OS/c44-34-18-20-37-39(23-34)53-42(48-37)49-41(52)35-19-16-28(22-36(35)45)38-25-46-40-21-17-29(26-50(38)40)30-24-47-51(27-30)43(31-10-4-1-5-11-31,32-12-6-2-7-13-32)33-14-8-3-9-15-33/h1-27H,(H,48,49,52)
InChIKeyBTDMIMDYZPPUAX-UHFFFAOYSA-N
XLogP9.85
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.80
LogP ≤ 59.85
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 2-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
The IUPAC name of 2-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide (CID 23537359) is 2-fluoro-N-(6-fluoro-1,3-benzothiazol-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-(6-fluoro-1,3-benzothiazol-2-yl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
The canonical SMILES for 2-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide is O=C(Nc1nc2ccc(F)cc2s1)c1ccc(-c2cnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cn23)cc1F.
What is the InChIKey of 2-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
The InChIKey is BTDMIMDYZPPUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28F2N6OS/c44-34-18-20-37-39(23-34)53-42(48-37)49-41(52)35-19-16-28(22-36(35)45)38-25-46-40-21-17-29(26-50(38)40)30-24-47-51(27-30)43(31-10-4-1-5-11-31,32-12-6-2-7-13-32)33-14-8-3-9-15-33/h1-27H,(H,48,49,52).
What are the key properties of 2-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
2-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide has a molecular weight of 714.80 g/mol, XLogP of 9.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide is sourced from PubChem (CID 23537359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).