N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-5-[(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)sulfonyl]-1H-1,2,4-triazol-3-amine

C21H31FN6O2S — CID 151253487

IUPACN-[4-fluoro-2,6-di(propan-2-yl)phenyl]-5-[(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)sulfonyl]-1H-1,2,4-triazol-3-amine
SMILESCC(C)c1cc(F)cc(C(C)C)c1Nc1n[nH]c(S(=O)(=O)N2CC3(CCN(C)C3)C2)n1
InChIInChI=1S/C21H31FN6O2S/c1-13(2)16-8-15(22)9-17(14(3)4)18(16)23-19-24-20(26-25-19)31(29,30)28-11-21(12-28)6-7-27(5)10-21/h8-9,13-14H,6-7,10-12H2,1-5H3,(H2,23,24,25,26)
InChIKeyNSVFXFUCPBVNOM-UHFFFAOYSA-N
MW450.58 g/mol
LogP3.26
Rot. Bonds6

About N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-5-[(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)sulfonyl]-1H-1,2,4-triazol-3-amine

N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-5-[(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)sulfonyl]-1H-1,2,4-triazol-3-amine (PubChem CID 151253487) has the molecular formula C21H31FN6O2S and a molecular weight of 450.58 g/mol. Its IUPAC name is N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-5-[(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)sulfonyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[4-fluoro-2,6-di(propan-2-yl)phenyl]-5-[(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)sulfonyl]-1H-1,2,4-triazol-3-amine
PubChem CID151253487
Molecular FormulaC21H31FN6O2S
Molecular Weight450.58 g/mol
Exact Mass450.22
IUPAC NameN-[4-fluoro-2,6-di(propan-2-yl)phenyl]-5-[(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)sulfonyl]-1H-1,2,4-triazol-3-amine
SMILESCC(C)c1cc(F)cc(C(C)C)c1Nc1n[nH]c(S(=O)(=O)N2CC3(CCN(C)C3)C2)n1
InChIInChI=1S/C21H31FN6O2S/c1-13(2)16-8-15(22)9-17(14(3)4)18(16)23-19-24-20(26-25-19)31(29,30)28-11-21(12-28)6-7-27(5)10-21/h8-9,13-14H,6-7,10-12H2,1-5H3,(H2,23,24,25,26)
InChIKeyNSVFXFUCPBVNOM-UHFFFAOYSA-N
XLogP3.26
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-5-[(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)sulfonyl]-1H-1,2,4-triazol-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-5-[(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)sulfonyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-5-[(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)sulfonyl]-1H-1,2,4-triazol-3-amine (CID 151253487) is N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-5-[(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)sulfonyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-5-[(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)sulfonyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-5-[(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)sulfonyl]-1H-1,2,4-triazol-3-amine is CC(C)c1cc(F)cc(C(C)C)c1Nc1n[nH]c(S(=O)(=O)N2CC3(CCN(C)C3)C2)n1.
What is the InChIKey of N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-5-[(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)sulfonyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is NSVFXFUCPBVNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN6O2S/c1-13(2)16-8-15(22)9-17(14(3)4)18(16)23-19-24-20(26-25-19)31(29,30)28-11-21(12-28)6-7-27(5)10-21/h8-9,13-14H,6-7,10-12H2,1-5H3,(H2,23,24,25,26).
What are the key properties of N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-5-[(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)sulfonyl]-1H-1,2,4-triazol-3-amine?
N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-5-[(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)sulfonyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 450.58 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-5-[(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)sulfonyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 151253487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).