N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-5-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]-1H-1,2,4-triazol-3-amine

C23H35FN6O2S — CID 151686573

IUPACN-[4-fluoro-2,6-di(propan-2-yl)phenyl]-5-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]-1H-1,2,4-triazol-3-amine
SMILESCC(C)c1cc(F)cc(C(C)C)c1Nc1n[nH]c(S(=O)(=O)N2CCC3(CCCN3C)CC2)n1
InChIInChI=1S/C23H35FN6O2S/c1-15(2)18-13-17(24)14-19(16(3)4)20(18)25-21-26-22(28-27-21)33(31,32)30-11-8-23(9-12-30)7-6-10-29(23)5/h13-16H,6-12H2,1-5H3,(H2,25,26,27,28)
InChIKeyRBRAGTNZBVWJEK-UHFFFAOYSA-N
MW478.64 g/mol
LogP4.18
Rot. Bonds6

About N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-5-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]-1H-1,2,4-triazol-3-amine

N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-5-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]-1H-1,2,4-triazol-3-amine (PubChem CID 151686573) has the molecular formula C23H35FN6O2S and a molecular weight of 478.64 g/mol. Its IUPAC name is N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-5-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[4-fluoro-2,6-di(propan-2-yl)phenyl]-5-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]-1H-1,2,4-triazol-3-amine
PubChem CID151686573
Molecular FormulaC23H35FN6O2S
Molecular Weight478.64 g/mol
Exact Mass478.25
IUPAC NameN-[4-fluoro-2,6-di(propan-2-yl)phenyl]-5-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]-1H-1,2,4-triazol-3-amine
SMILESCC(C)c1cc(F)cc(C(C)C)c1Nc1n[nH]c(S(=O)(=O)N2CCC3(CCCN3C)CC2)n1
InChIInChI=1S/C23H35FN6O2S/c1-15(2)18-13-17(24)14-19(16(3)4)20(18)25-21-26-22(28-27-21)33(31,32)30-11-8-23(9-12-30)7-6-10-29(23)5/h13-16H,6-12H2,1-5H3,(H2,25,26,27,28)
InChIKeyRBRAGTNZBVWJEK-UHFFFAOYSA-N
XLogP4.18
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-5-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]-1H-1,2,4-triazol-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-5-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-5-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]-1H-1,2,4-triazol-3-amine (CID 151686573) is N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-5-[(1-methyl-1,8-diazaspiro[4.5]decan-8-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-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-5-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]-1H-1,2,4-triazol-3-amine is CC(C)c1cc(F)cc(C(C)C)c1Nc1n[nH]c(S(=O)(=O)N2CCC3(CCCN3C)CC2)n1.
What is the InChIKey of N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-5-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is RBRAGTNZBVWJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35FN6O2S/c1-15(2)18-13-17(24)14-19(16(3)4)20(18)25-21-26-22(28-27-21)33(31,32)30-11-8-23(9-12-30)7-6-10-29(23)5/h13-16H,6-12H2,1-5H3,(H2,25,26,27,28).
What are the key properties of N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-5-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]-1H-1,2,4-triazol-3-amine?
N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-5-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 478.64 g/mol, XLogP of 4.18, 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-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 151686573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).