(3S)-N-[2,4-difluoro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide

C24H17F2N5O2 — CID 154648477

IUPAC(3S)-N-[2,4-difluoro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide
SMILESO=C(Nc1ccc(F)c(C#Cc2cnc3cccnn23)c1F)N1OCC[C@H]1c1ccccc1
InChIInChI=1S/C24H17F2N5O2/c25-19-10-11-20(29-24(32)31-21(12-14-33-31)16-5-2-1-3-6-16)23(26)18(19)9-8-17-15-27-22-7-4-13-28-30(17)22/h1-7,10-11,13,15,21H,12,14H2,(H,29,32)/t21-/m0/s1
InChIKeyZUMLJMNILZNYOE-NRFANRHFSA-N
MW445.43 g/mol
LogP4.32
Rot. Bonds2

About (3S)-N-[2,4-difluoro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide

(3S)-N-[2,4-difluoro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide (PubChem CID 154648477) has the molecular formula C24H17F2N5O2 and a molecular weight of 445.43 g/mol. Its IUPAC name is (3S)-N-[2,4-difluoro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2,4-difluoro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide
PubChem CID154648477
Molecular FormulaC24H17F2N5O2
Molecular Weight445.43 g/mol
Exact Mass445.14
IUPAC Name(3S)-N-[2,4-difluoro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide
SMILESO=C(Nc1ccc(F)c(C#Cc2cnc3cccnn23)c1F)N1OCC[C@H]1c1ccccc1
InChIInChI=1S/C24H17F2N5O2/c25-19-10-11-20(29-24(32)31-21(12-14-33-31)16-5-2-1-3-6-16)23(26)18(19)9-8-17-15-27-22-7-4-13-28-30(17)22/h1-7,10-11,13,15,21H,12,14H2,(H,29,32)/t21-/m0/s1
InChIKeyZUMLJMNILZNYOE-NRFANRHFSA-N
XLogP4.32
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2,4-difluoro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide?
The IUPAC name of (3S)-N-[2,4-difluoro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide (CID 154648477) is (3S)-N-[2,4-difluoro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide.
What is the SMILES notation for (3S)-N-[2,4-difluoro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide?
The canonical SMILES for (3S)-N-[2,4-difluoro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide is O=C(Nc1ccc(F)c(C#Cc2cnc3cccnn23)c1F)N1OCC[C@H]1c1ccccc1.
What is the InChIKey of (3S)-N-[2,4-difluoro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide?
The InChIKey is ZUMLJMNILZNYOE-NRFANRHFSA-N. The full InChI is InChI=1S/C24H17F2N5O2/c25-19-10-11-20(29-24(32)31-21(12-14-33-31)16-5-2-1-3-6-16)23(26)18(19)9-8-17-15-27-22-7-4-13-28-30(17)22/h1-7,10-11,13,15,21H,12,14H2,(H,29,32)/t21-/m0/s1.
What are the key properties of (3S)-N-[2,4-difluoro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide?
(3S)-N-[2,4-difluoro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide has a molecular weight of 445.43 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2,4-difluoro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide is sourced from PubChem (CID 154648477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).