5-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1H-1,2,4-triazol-3-amine

C21H33FN6O2S — CID 151437174

IUPAC5-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESCC(C)c1cc(F)cc(C(C)C)c1Nc1n[nH]c(S(=O)(=O)N2CCC(CN(C)C)C2)n1
InChIInChI=1S/C21H33FN6O2S/c1-13(2)17-9-16(22)10-18(14(3)4)19(17)23-20-24-21(26-25-20)31(29,30)28-8-7-15(12-28)11-27(5)6/h9-10,13-15H,7-8,11-12H2,1-6H3,(H2,23,24,25,26)
InChIKeyPDTFEDWGPDRTDS-UHFFFAOYSA-N
MW452.60 g/mol
LogP3.51
Rot. Bonds8

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

5-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 151437174) has the molecular formula C21H33FN6O2S and a molecular weight of 452.60 g/mol. Its IUPAC name is 5-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1H-1,2,4-triazol-3-amine
PubChem CID151437174
Molecular FormulaC21H33FN6O2S
Molecular Weight452.60 g/mol
Exact Mass452.24
IUPAC Name5-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESCC(C)c1cc(F)cc(C(C)C)c1Nc1n[nH]c(S(=O)(=O)N2CCC(CN(C)C)C2)n1
InChIInChI=1S/C21H33FN6O2S/c1-13(2)17-9-16(22)10-18(14(3)4)19(17)23-20-24-21(26-25-20)31(29,30)28-8-7-15(12-28)11-27(5)6/h9-10,13-15H,7-8,11-12H2,1-6H3,(H2,23,24,25,26)
InChIKeyPDTFEDWGPDRTDS-UHFFFAOYSA-N
XLogP3.51
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1H-1,2,4-triazol-3-amine (CID 151437174) is 5-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1H-1,2,4-triazol-3-amine is CC(C)c1cc(F)cc(C(C)C)c1Nc1n[nH]c(S(=O)(=O)N2CCC(CN(C)C)C2)n1.
What is the InChIKey of 5-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is PDTFEDWGPDRTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN6O2S/c1-13(2)17-9-16(22)10-18(14(3)4)19(17)23-20-24-21(26-25-20)31(29,30)28-8-7-15(12-28)11-27(5)6/h9-10,13-15H,7-8,11-12H2,1-6H3,(H2,23,24,25,26).
What are the key properties of 5-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1H-1,2,4-triazol-3-amine?
5-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 452.60 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 151437174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).