3-[4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]propan-1-amine

C44H36FN5O — CID 22031071

IUPAC3-[4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]propan-1-amine
SMILESNCCCOc1ccc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cn23)cc1
InChIInChI=1S/C44H36FN5O/c45-38-22-17-33(18-23-38)43-40(34-21-26-42-47-29-41(49(42)30-34)32-19-24-39(25-20-32)51-28-10-27-46)31-50(48-43)44(35-11-4-1-5-12-35,36-13-6-2-7-14-36)37-15-8-3-9-16-37/h1-9,11-26,29-31H,10,27-28,46H2
InChIKeyKCYLYZQYNLXIRK-UHFFFAOYSA-N
MW669.80 g/mol
LogP9.24
Rot. Bonds11

About 3-[4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]propan-1-amine

3-[4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]propan-1-amine (PubChem CID 22031071) has the molecular formula C44H36FN5O and a molecular weight of 669.80 g/mol. Its IUPAC name is 3-[4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]propan-1-amine.

Molecular Properties

Compound Name3-[4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]propan-1-amine
PubChem CID22031071
Molecular FormulaC44H36FN5O
Molecular Weight669.80 g/mol
Exact Mass669.29
IUPAC Name3-[4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]propan-1-amine
SMILESNCCCOc1ccc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cn23)cc1
InChIInChI=1S/C44H36FN5O/c45-38-22-17-33(18-23-38)43-40(34-21-26-42-47-29-41(49(42)30-34)32-19-24-39(25-20-32)51-28-10-27-46)31-50(48-43)44(35-11-4-1-5-12-35,36-13-6-2-7-14-36)37-15-8-3-9-16-37/h1-9,11-26,29-31H,10,27-28,46H2
InChIKeyKCYLYZQYNLXIRK-UHFFFAOYSA-N
XLogP9.24
TPSA70.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.80
LogP ≤ 59.24
H-Bond Donors ≤ 51
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 3-[4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]propan-1-amine?
The IUPAC name of 3-[4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]propan-1-amine (CID 22031071) is 3-[4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]propan-1-amine.
What is the SMILES notation for 3-[4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]propan-1-amine?
The canonical SMILES for 3-[4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]propan-1-amine is NCCCOc1ccc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cn23)cc1.
What is the InChIKey of 3-[4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]propan-1-amine?
The InChIKey is KCYLYZQYNLXIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36FN5O/c45-38-22-17-33(18-23-38)43-40(34-21-26-42-47-29-41(49(42)30-34)32-19-24-39(25-20-32)51-28-10-27-46)31-50(48-43)44(35-11-4-1-5-12-35,36-13-6-2-7-14-36)37-15-8-3-9-16-37/h1-9,11-26,29-31H,10,27-28,46H2.
What are the key properties of 3-[4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]propan-1-amine?
3-[4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]propan-1-amine has a molecular weight of 669.80 g/mol, XLogP of 9.24, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]propan-1-amine is sourced from PubChem (CID 22031071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).