N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(4-phenyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine

C44H38FN7O — CID 146662559

IUPACN-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(4-phenyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
SMILESFc1cccnc1CNc1nccc2oc(CCNCCc3nc(-c4ccccc4)cn3C(c3ccccc3)(c3ccccc3)c3ccccc3)nc12
InChIInChI=1S/C44H38FN7O/c45-36-22-13-26-47-37(36)30-49-43-42-39(23-29-48-43)53-41(51-42)25-28-46-27-24-40-50-38(32-14-5-1-6-15-32)31-52(40)44(33-16-7-2-8-17-33,34-18-9-3-10-19-34)35-20-11-4-12-21-35/h1-23,26,29,31,46H,24-25,27-28,30H2,(H,48,49)
InChIKeyURAVJRVMDDFSMF-UHFFFAOYSA-N
MW699.83 g/mol
LogP8.45
Rot. Bonds14

About N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(4-phenyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine

N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(4-phenyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine (PubChem CID 146662559) has the molecular formula C44H38FN7O and a molecular weight of 699.83 g/mol. Its IUPAC name is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(4-phenyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound NameN-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(4-phenyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
PubChem CID146662559
Molecular FormulaC44H38FN7O
Molecular Weight699.83 g/mol
Exact Mass699.31
IUPAC NameN-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(4-phenyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
SMILESFc1cccnc1CNc1nccc2oc(CCNCCc3nc(-c4ccccc4)cn3C(c3ccccc3)(c3ccccc3)c3ccccc3)nc12
InChIInChI=1S/C44H38FN7O/c45-36-22-13-26-47-37(36)30-49-43-42-39(23-29-48-43)53-41(51-42)25-28-46-27-24-40-50-38(32-14-5-1-6-15-32)31-52(40)44(33-16-7-2-8-17-33,34-18-9-3-10-19-34)35-20-11-4-12-21-35/h1-23,26,29,31,46H,24-25,27-28,30H2,(H,48,49)
InChIKeyURAVJRVMDDFSMF-UHFFFAOYSA-N
XLogP8.45
TPSA93.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.83
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(4-phenyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(4-phenyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The IUPAC name of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(4-phenyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine (CID 146662559) is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(4-phenyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine.
What is the SMILES notation for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(4-phenyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The canonical SMILES for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(4-phenyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine is Fc1cccnc1CNc1nccc2oc(CCNCCc3nc(-c4ccccc4)cn3C(c3ccccc3)(c3ccccc3)c3ccccc3)nc12.
What is the InChIKey of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(4-phenyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The InChIKey is URAVJRVMDDFSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38FN7O/c45-36-22-13-26-47-37(36)30-49-43-42-39(23-29-48-43)53-41(51-42)25-28-46-27-24-40-50-38(32-14-5-1-6-15-32)31-52(40)44(33-16-7-2-8-17-33,34-18-9-3-10-19-34)35-20-11-4-12-21-35/h1-23,26,29,31,46H,24-25,27-28,30H2,(H,48,49).
What are the key properties of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(4-phenyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(4-phenyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine has a molecular weight of 699.83 g/mol, XLogP of 8.45, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(4-phenyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 146662559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).