7-[2-fluoro-5-(4-pyridin-3-yltriazol-1-yl)phenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine

C21H21FN6O2S — CID 78101254

IUPAC7-[2-fluoro-5-(4-pyridin-3-yltriazol-1-yl)phenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
SMILESCC1(c2cc(-n3cc(-c4cccnc4)nn3)ccc2F)CS(=O)(=O)C2(CCC2)C(N)=N1
InChIInChI=1S/C21H21FN6O2S/c1-20(13-31(29,30)21(7-3-8-21)19(23)25-20)16-10-15(5-6-17(16)22)28-12-18(26-27-28)14-4-2-9-24-11-14/h2,4-6,9-12H,3,7-8,13H2,1H3,(H2,23,25)
InChIKeyHUEBJZZJAJPKSC-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.39
Rot. Bonds3

About 7-[2-fluoro-5-(4-pyridin-3-yltriazol-1-yl)phenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine

7-[2-fluoro-5-(4-pyridin-3-yltriazol-1-yl)phenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine (PubChem CID 78101254) has the molecular formula C21H21FN6O2S and a molecular weight of 440.50 g/mol. Its IUPAC name is 7-[2-fluoro-5-(4-pyridin-3-yltriazol-1-yl)phenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine.

Molecular Properties

Compound Name7-[2-fluoro-5-(4-pyridin-3-yltriazol-1-yl)phenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
PubChem CID78101254
Molecular FormulaC21H21FN6O2S
Molecular Weight440.50 g/mol
Exact Mass440.14
IUPAC Name7-[2-fluoro-5-(4-pyridin-3-yltriazol-1-yl)phenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
SMILESCC1(c2cc(-n3cc(-c4cccnc4)nn3)ccc2F)CS(=O)(=O)C2(CCC2)C(N)=N1
InChIInChI=1S/C21H21FN6O2S/c1-20(13-31(29,30)21(7-3-8-21)19(23)25-20)16-10-15(5-6-17(16)22)28-12-18(26-27-28)14-4-2-9-24-11-14/h2,4-6,9-12H,3,7-8,13H2,1H3,(H2,23,25)
InChIKeyHUEBJZZJAJPKSC-UHFFFAOYSA-N
XLogP2.39
TPSA116.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[2-fluoro-5-(4-pyridin-3-yltriazol-1-yl)phenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine with MolForge

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Related Compounds

5-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]pyridine-3-carbonitrile
CID 71532119
3-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]benzonitrile
CID 71532117
(7S)-7-(2-bromo-5-fluoro-4-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
CID 86715848
4-(4-pyridin-3-yltriazol-1-yl)phenol
CID 50908754
(7R)-7-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,9-dimethyl-5λ6-thia-8-azaspiro[3.5]non-8-ene 5,5-dioxide
CID 161148890
N-[3-(9-amino-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-7-yl)-4-fluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
CID 140638445
3-(4-pyridin-3-yltriazol-1-yl)benzonitrile
CID 46174400
(7S)-7-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
CID 71532288
2-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-5-bromo-3H-isoindol-1-one
CID 90137944
tert-butyl N-[(7R)-7-(5-amino-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate
CID 86715817
N-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-3-methyloxetane-3-carboxamide
CID 90289826
N-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-2-cyclopropylacetamide
CID 90289753

Frequently Asked Questions

What is the IUPAC name of 7-[2-fluoro-5-(4-pyridin-3-yltriazol-1-yl)phenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?
The IUPAC name of 7-[2-fluoro-5-(4-pyridin-3-yltriazol-1-yl)phenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine (CID 78101254) is 7-[2-fluoro-5-(4-pyridin-3-yltriazol-1-yl)phenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine.
What is the SMILES notation for 7-[2-fluoro-5-(4-pyridin-3-yltriazol-1-yl)phenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?
The canonical SMILES for 7-[2-fluoro-5-(4-pyridin-3-yltriazol-1-yl)phenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine is CC1(c2cc(-n3cc(-c4cccnc4)nn3)ccc2F)CS(=O)(=O)C2(CCC2)C(N)=N1.
What is the InChIKey of 7-[2-fluoro-5-(4-pyridin-3-yltriazol-1-yl)phenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?
The InChIKey is HUEBJZZJAJPKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O2S/c1-20(13-31(29,30)21(7-3-8-21)19(23)25-20)16-10-15(5-6-17(16)22)28-12-18(26-27-28)14-4-2-9-24-11-14/h2,4-6,9-12H,3,7-8,13H2,1H3,(H2,23,25).
What are the key properties of 7-[2-fluoro-5-(4-pyridin-3-yltriazol-1-yl)phenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?
7-[2-fluoro-5-(4-pyridin-3-yltriazol-1-yl)phenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine has a molecular weight of 440.50 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-fluoro-5-(4-pyridin-3-yltriazol-1-yl)phenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine is sourced from PubChem (CID 78101254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).