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

C43H30FN5O3 — CID 68811845

IUPACN-(1,3-benzodioxol-5-yl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1ccc(-c2cnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cn23)cc1F
InChIInChI=1S/C43H30FN5O3/c44-37-22-29(16-19-36(37)42(50)47-35-18-20-39-40(23-35)52-28-51-39)38-25-45-41-21-17-30(26-48(38)41)31-24-46-49(27-31)43(32-10-4-1-5-11-32,33-12-6-2-7-13-33)34-14-8-3-9-15-34/h1-27H,28H2,(H,47,50)
InChIKeyNDTCHFLDNHSXCC-UHFFFAOYSA-N
MW683.74 g/mol
LogP8.83
Rot. Bonds8

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

N-(1,3-benzodioxol-5-yl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide (PubChem CID 68811845) has the molecular formula C43H30FN5O3 and a molecular weight of 683.74 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
PubChem CID68811845
Molecular FormulaC43H30FN5O3
Molecular Weight683.74 g/mol
Exact Mass683.23
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1ccc(-c2cnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cn23)cc1F
InChIInChI=1S/C43H30FN5O3/c44-37-22-29(16-19-36(37)42(50)47-35-18-20-39-40(23-35)52-28-51-39)38-25-45-41-21-17-30(26-48(38)41)31-24-46-49(27-31)43(32-10-4-1-5-11-32,33-12-6-2-7-13-33)34-14-8-3-9-15-34/h1-27H,28H2,(H,47,50)
InChIKeyNDTCHFLDNHSXCC-UHFFFAOYSA-N
XLogP8.83
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.74
LogP ≤ 58.83
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 N-(1,3-benzodioxol-5-yl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide (CID 68811845) is N-(1,3-benzodioxol-5-yl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide is O=C(Nc1ccc2c(c1)OCO2)c1ccc(-c2cnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cn23)cc1F.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
The InChIKey is NDTCHFLDNHSXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30FN5O3/c44-37-22-29(16-19-36(37)42(50)47-35-18-20-39-40(23-35)52-28-51-39)38-25-45-41-21-17-30(26-48(38)41)31-24-46-49(27-31)43(32-10-4-1-5-11-32,33-12-6-2-7-13-33)34-14-8-3-9-15-34/h1-27H,28H2,(H,47,50).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
N-(1,3-benzodioxol-5-yl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide has a molecular weight of 683.74 g/mol, XLogP of 8.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide is sourced from PubChem (CID 68811845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).