(3-fluoroazetidin-1-yl)-[6-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-3-pyridinyl]methanone

C22H19F2N5O4 — CID 154679517

IUPAC(3-fluoroazetidin-1-yl)-[6-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-3-pyridinyl]methanone
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CC(F)C5)cn4)no3)c2cc1F
InChIInChI=1S/C22H19F2N5O4/c1-31-4-5-32-19-7-17-14(6-15(19)24)21(27-26-17)20-8-18(28-33-20)16-3-2-12(9-25-16)22(30)29-10-13(23)11-29/h2-3,6-9,13H,4-5,10-11H2,1H3,(H,26,27)
InChIKeyMRJWZJNGWMFREU-UHFFFAOYSA-N
MW455.42 g/mol
LogP3.24
Rot. Bonds7

About (3-fluoroazetidin-1-yl)-[6-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-3-pyridinyl]methanone

(3-fluoroazetidin-1-yl)-[6-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-3-pyridinyl]methanone (PubChem CID 154679517) has the molecular formula C22H19F2N5O4 and a molecular weight of 455.42 g/mol. Its IUPAC name is (3-fluoroazetidin-1-yl)-[6-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-3-pyridinyl]methanone.

Molecular Properties

Compound Name(3-fluoroazetidin-1-yl)-[6-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-3-pyridinyl]methanone
PubChem CID154679517
Molecular FormulaC22H19F2N5O4
Molecular Weight455.42 g/mol
Exact Mass455.14
IUPAC Name(3-fluoroazetidin-1-yl)-[6-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-3-pyridinyl]methanone
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CC(F)C5)cn4)no3)c2cc1F
InChIInChI=1S/C22H19F2N5O4/c1-31-4-5-32-19-7-17-14(6-15(19)24)21(27-26-17)20-8-18(28-33-20)16-3-2-12(9-25-16)22(30)29-10-13(23)11-29/h2-3,6-9,13H,4-5,10-11H2,1H3,(H,26,27)
InChIKeyMRJWZJNGWMFREU-UHFFFAOYSA-N
XLogP3.24
TPSA106.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-fluoroazetidin-1-yl)-[6-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-3-pyridinyl]methanone?
The IUPAC name of (3-fluoroazetidin-1-yl)-[6-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-3-pyridinyl]methanone (CID 154679517) is (3-fluoroazetidin-1-yl)-[6-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-3-pyridinyl]methanone.
What is the SMILES notation for (3-fluoroazetidin-1-yl)-[6-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-3-pyridinyl]methanone?
The canonical SMILES for (3-fluoroazetidin-1-yl)-[6-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-3-pyridinyl]methanone is COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CC(F)C5)cn4)no3)c2cc1F.
What is the InChIKey of (3-fluoroazetidin-1-yl)-[6-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-3-pyridinyl]methanone?
The InChIKey is MRJWZJNGWMFREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O4/c1-31-4-5-32-19-7-17-14(6-15(19)24)21(27-26-17)20-8-18(28-33-20)16-3-2-12(9-25-16)22(30)29-10-13(23)11-29/h2-3,6-9,13H,4-5,10-11H2,1H3,(H,26,27).
What are the key properties of (3-fluoroazetidin-1-yl)-[6-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-3-pyridinyl]methanone?
(3-fluoroazetidin-1-yl)-[6-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-3-pyridinyl]methanone has a molecular weight of 455.42 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoroazetidin-1-yl)-[6-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-3-pyridinyl]methanone is sourced from PubChem (CID 154679517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).