1-[5-[2-(6-fluoro-5-pyridin-3-yl-1H-indazol-3-yl)-3,7b-dihydro-1H-azirino[2,3-c][1,8]naphthyridin-7-yl]thiophen-2-yl]ethanone

C26H17FN6OS — CID 145036588

IUPAC1-[5-[2-(6-fluoro-5-pyridin-3-yl-1H-indazol-3-yl)-3,7b-dihydro-1H-azirino[2,3-c][1,8]naphthyridin-7-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2ccnc3c2C2NC2=C(c2n[nH]c4cc(F)c(-c5cccnc5)cc24)N3)s1
InChIInChI=1S/C26H17FN6OS/c1-12(34)19-4-5-20(35-19)14-6-8-29-26-21(14)23-25(30-23)24(31-26)22-16-9-15(13-3-2-7-28-11-13)17(27)10-18(16)32-33-22/h2-11,23,30H,1H3,(H,29,31)(H,32,33)
InChIKeyBVNBKUOJPZRYHK-UHFFFAOYSA-N
MW480.53 g/mol
LogP5.53
Rot. Bonds4

About 1-[5-[2-(6-fluoro-5-pyridin-3-yl-1H-indazol-3-yl)-3,7b-dihydro-1H-azirino[2,3-c][1,8]naphthyridin-7-yl]thiophen-2-yl]ethanone

1-[5-[2-(6-fluoro-5-pyridin-3-yl-1H-indazol-3-yl)-3,7b-dihydro-1H-azirino[2,3-c][1,8]naphthyridin-7-yl]thiophen-2-yl]ethanone (PubChem CID 145036588) has the molecular formula C26H17FN6OS and a molecular weight of 480.53 g/mol. Its IUPAC name is 1-[5-[2-(6-fluoro-5-pyridin-3-yl-1H-indazol-3-yl)-3,7b-dihydro-1H-azirino[2,3-c][1,8]naphthyridin-7-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-(6-fluoro-5-pyridin-3-yl-1H-indazol-3-yl)-3,7b-dihydro-1H-azirino[2,3-c][1,8]naphthyridin-7-yl]thiophen-2-yl]ethanone
PubChem CID145036588
Molecular FormulaC26H17FN6OS
Molecular Weight480.53 g/mol
Exact Mass480.12
IUPAC Name1-[5-[2-(6-fluoro-5-pyridin-3-yl-1H-indazol-3-yl)-3,7b-dihydro-1H-azirino[2,3-c][1,8]naphthyridin-7-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2ccnc3c2C2NC2=C(c2n[nH]c4cc(F)c(-c5cccnc5)cc24)N3)s1
InChIInChI=1S/C26H17FN6OS/c1-12(34)19-4-5-20(35-19)14-6-8-29-26-21(14)23-25(30-23)24(31-26)22-16-9-15(13-3-2-7-28-11-13)17(27)10-18(16)32-33-22/h2-11,23,30H,1H3,(H,29,31)(H,32,33)
InChIKeyBVNBKUOJPZRYHK-UHFFFAOYSA-N
XLogP5.53
TPSA105.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(6-fluoro-5-pyridin-3-yl-1H-indazol-3-yl)-3,7b-dihydro-1H-azirino[2,3-c][1,8]naphthyridin-7-yl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[2-(6-fluoro-5-pyridin-3-yl-1H-indazol-3-yl)-3,7b-dihydro-1H-azirino[2,3-c][1,8]naphthyridin-7-yl]thiophen-2-yl]ethanone (CID 145036588) is 1-[5-[2-(6-fluoro-5-pyridin-3-yl-1H-indazol-3-yl)-3,7b-dihydro-1H-azirino[2,3-c][1,8]naphthyridin-7-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[2-(6-fluoro-5-pyridin-3-yl-1H-indazol-3-yl)-3,7b-dihydro-1H-azirino[2,3-c][1,8]naphthyridin-7-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[2-(6-fluoro-5-pyridin-3-yl-1H-indazol-3-yl)-3,7b-dihydro-1H-azirino[2,3-c][1,8]naphthyridin-7-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2ccnc3c2C2NC2=C(c2n[nH]c4cc(F)c(-c5cccnc5)cc24)N3)s1.
What is the InChIKey of 1-[5-[2-(6-fluoro-5-pyridin-3-yl-1H-indazol-3-yl)-3,7b-dihydro-1H-azirino[2,3-c][1,8]naphthyridin-7-yl]thiophen-2-yl]ethanone?
The InChIKey is BVNBKUOJPZRYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17FN6OS/c1-12(34)19-4-5-20(35-19)14-6-8-29-26-21(14)23-25(30-23)24(31-26)22-16-9-15(13-3-2-7-28-11-13)17(27)10-18(16)32-33-22/h2-11,23,30H,1H3,(H,29,31)(H,32,33).
What are the key properties of 1-[5-[2-(6-fluoro-5-pyridin-3-yl-1H-indazol-3-yl)-3,7b-dihydro-1H-azirino[2,3-c][1,8]naphthyridin-7-yl]thiophen-2-yl]ethanone?
1-[5-[2-(6-fluoro-5-pyridin-3-yl-1H-indazol-3-yl)-3,7b-dihydro-1H-azirino[2,3-c][1,8]naphthyridin-7-yl]thiophen-2-yl]ethanone has a molecular weight of 480.53 g/mol, XLogP of 5.53, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(6-fluoro-5-pyridin-3-yl-1H-indazol-3-yl)-3,7b-dihydro-1H-azirino[2,3-c][1,8]naphthyridin-7-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 145036588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).