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

C45H37FN6O — CID 23537741

IUPACN-(3-aminopropyl)-4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide
SMILESNCCCNC(=O)c1ccc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cn23)cc1
InChIInChI=1S/C45H37FN6O/c46-39-24-21-33(22-25-39)43-40(35-23-26-42-49-29-41(51(42)30-35)32-17-19-34(20-18-32)44(53)48-28-10-27-47)31-52(50-43)45(36-11-4-1-5-12-36,37-13-6-2-7-14-37)38-15-8-3-9-16-38/h1-9,11-26,29-31H,10,27-28,47H2,(H,48,53)
InChIKeySPTLHRGJDGFQQF-UHFFFAOYSA-N
MW696.83 g/mol
LogP8.59
Rot. Bonds11

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

N-(3-aminopropyl)-4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide (PubChem CID 23537741) has the molecular formula C45H37FN6O and a molecular weight of 696.83 g/mol. Its IUPAC name is N-(3-aminopropyl)-4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide
PubChem CID23537741
Molecular FormulaC45H37FN6O
Molecular Weight696.83 g/mol
Exact Mass696.30
IUPAC NameN-(3-aminopropyl)-4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide
SMILESNCCCNC(=O)c1ccc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cn23)cc1
InChIInChI=1S/C45H37FN6O/c46-39-24-21-33(22-25-39)43-40(35-23-26-42-49-29-41(51(42)30-35)32-17-19-34(20-18-32)44(53)48-28-10-27-47)31-52(50-43)45(36-11-4-1-5-12-36,37-13-6-2-7-14-37)38-15-8-3-9-16-38/h1-9,11-26,29-31H,10,27-28,47H2,(H,48,53)
InChIKeySPTLHRGJDGFQQF-UHFFFAOYSA-N
XLogP8.59
TPSA90.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.83
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide?
The IUPAC name of N-(3-aminopropyl)-4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide (CID 23537741) is N-(3-aminopropyl)-4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide.
What is the SMILES notation for N-(3-aminopropyl)-4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide?
The canonical SMILES for N-(3-aminopropyl)-4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide is NCCCNC(=O)c1ccc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cn23)cc1.
What is the InChIKey of N-(3-aminopropyl)-4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide?
The InChIKey is SPTLHRGJDGFQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37FN6O/c46-39-24-21-33(22-25-39)43-40(35-23-26-42-49-29-41(51(42)30-35)32-17-19-34(20-18-32)44(53)48-28-10-27-47)31-52(50-43)45(36-11-4-1-5-12-36,37-13-6-2-7-14-37)38-15-8-3-9-16-38/h1-9,11-26,29-31H,10,27-28,47H2,(H,48,53).
What are the key properties of N-(3-aminopropyl)-4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide?
N-(3-aminopropyl)-4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide has a molecular weight of 696.83 g/mol, XLogP of 8.59, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide is sourced from PubChem (CID 23537741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).