7-[2-fluoro-5-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)phenyl]-5-oxo-5λ4-thia-8-azaspiro[3.5]non-8-en-9-amine

C20H21FN6OS — CID 144539020

IUPAC7-[2-fluoro-5-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)phenyl]-5-oxo-5λ4-thia-8-azaspiro[3.5]non-8-en-9-amine
SMILESNC1=NC(c2cc(N3C=C(c4cccnc4)NN3)ccc2F)CS(=O)C12CCC2
InChIInChI=1S/C20H21FN6OS/c21-16-5-4-14(27-11-17(25-26-27)13-3-1-8-23-10-13)9-15(16)18-12-29(28)20(6-2-7-20)19(22)24-18/h1,3-5,8-11,18,25-26H,2,6-7,12H2,(H2,22,24)
InChIKeyVWGDAENJCCQNIS-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.13
Rot. Bonds3

About 7-[2-fluoro-5-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)phenyl]-5-oxo-5λ4-thia-8-azaspiro[3.5]non-8-en-9-amine

7-[2-fluoro-5-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)phenyl]-5-oxo-5λ4-thia-8-azaspiro[3.5]non-8-en-9-amine (PubChem CID 144539020) has the molecular formula C20H21FN6OS and a molecular weight of 412.49 g/mol. Its IUPAC name is 7-[2-fluoro-5-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)phenyl]-5-oxo-5λ4-thia-8-azaspiro[3.5]non-8-en-9-amine.

Molecular Properties

Compound Name7-[2-fluoro-5-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)phenyl]-5-oxo-5λ4-thia-8-azaspiro[3.5]non-8-en-9-amine
PubChem CID144539020
Molecular FormulaC20H21FN6OS
Molecular Weight412.49 g/mol
Exact Mass412.15
IUPAC Name7-[2-fluoro-5-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)phenyl]-5-oxo-5λ4-thia-8-azaspiro[3.5]non-8-en-9-amine
SMILESNC1=NC(c2cc(N3C=C(c4cccnc4)NN3)ccc2F)CS(=O)C12CCC2
InChIInChI=1S/C20H21FN6OS/c21-16-5-4-14(27-11-17(25-26-27)13-3-1-8-23-10-13)9-15(16)18-12-29(28)20(6-2-7-20)19(22)24-18/h1,3-5,8-11,18,25-26H,2,6-7,12H2,(H2,22,24)
InChIKeyVWGDAENJCCQNIS-UHFFFAOYSA-N
XLogP2.13
TPSA95.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[2-fluoro-5-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)phenyl]-5-oxo-5λ4-thia-8-azaspiro[3.5]non-8-en-9-amine?
The IUPAC name of 7-[2-fluoro-5-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)phenyl]-5-oxo-5λ4-thia-8-azaspiro[3.5]non-8-en-9-amine (CID 144539020) is 7-[2-fluoro-5-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)phenyl]-5-oxo-5λ4-thia-8-azaspiro[3.5]non-8-en-9-amine.
What is the SMILES notation for 7-[2-fluoro-5-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)phenyl]-5-oxo-5λ4-thia-8-azaspiro[3.5]non-8-en-9-amine?
The canonical SMILES for 7-[2-fluoro-5-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)phenyl]-5-oxo-5λ4-thia-8-azaspiro[3.5]non-8-en-9-amine is NC1=NC(c2cc(N3C=C(c4cccnc4)NN3)ccc2F)CS(=O)C12CCC2.
What is the InChIKey of 7-[2-fluoro-5-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)phenyl]-5-oxo-5λ4-thia-8-azaspiro[3.5]non-8-en-9-amine?
The InChIKey is VWGDAENJCCQNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6OS/c21-16-5-4-14(27-11-17(25-26-27)13-3-1-8-23-10-13)9-15(16)18-12-29(28)20(6-2-7-20)19(22)24-18/h1,3-5,8-11,18,25-26H,2,6-7,12H2,(H2,22,24).
What are the key properties of 7-[2-fluoro-5-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)phenyl]-5-oxo-5λ4-thia-8-azaspiro[3.5]non-8-en-9-amine?
7-[2-fluoro-5-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)phenyl]-5-oxo-5λ4-thia-8-azaspiro[3.5]non-8-en-9-amine has a molecular weight of 412.49 g/mol, XLogP of 2.13, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-fluoro-5-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)phenyl]-5-oxo-5λ4-thia-8-azaspiro[3.5]non-8-en-9-amine is sourced from PubChem (CID 144539020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).