N-[3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-5-[3-(3-fluoropropyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

C22H24F4N8O — CID 176803470

IUPACN-[3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-5-[3-(3-fluoropropyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILES[2H]C([2H])([2H])N1CCC(Nc2nc(OC)c3c(-c4ccc5nnn(CCCF)c5c4)c(F)cn3n2)C(F)(F)C1
InChIInChI=1S/C22H24F4N8O/c1-32-9-6-17(22(25,26)12-32)27-21-28-20(35-2)19-18(14(24)11-34(19)30-21)13-4-5-15-16(10-13)33(31-29-15)8-3-7-23/h4-5,10-11,17H,3,6-9,12H2,1-2H3,(H,27,30)/i1D3
InChIKeyGYJQSKQIGGSMIW-FIBGUPNXSA-N
MW495.50 g/mol
LogP3.40
Rot. Bonds8

About N-[3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-5-[3-(3-fluoropropyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

N-[3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-5-[3-(3-fluoropropyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 176803470) has the molecular formula C22H24F4N8O and a molecular weight of 495.50 g/mol. Its IUPAC name is N-[3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-5-[3-(3-fluoropropyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound NameN-[3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-5-[3-(3-fluoropropyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID176803470
Molecular FormulaC22H24F4N8O
Molecular Weight495.50 g/mol
Exact Mass495.22
IUPAC NameN-[3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-5-[3-(3-fluoropropyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILES[2H]C([2H])([2H])N1CCC(Nc2nc(OC)c3c(-c4ccc5nnn(CCCF)c5c4)c(F)cn3n2)C(F)(F)C1
InChIInChI=1S/C22H24F4N8O/c1-32-9-6-17(22(25,26)12-32)27-21-28-20(35-2)19-18(14(24)11-34(19)30-21)13-4-5-15-16(10-13)33(31-29-15)8-3-7-23/h4-5,10-11,17H,3,6-9,12H2,1-2H3,(H,27,30)/i1D3
InChIKeyGYJQSKQIGGSMIW-FIBGUPNXSA-N
XLogP3.40
TPSA85.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-5-[3-(3-fluoropropyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of N-[3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-5-[3-(3-fluoropropyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 176803470) is N-[3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-5-[3-(3-fluoropropyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for N-[3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-5-[3-(3-fluoropropyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for N-[3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-5-[3-(3-fluoropropyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is [2H]C([2H])([2H])N1CCC(Nc2nc(OC)c3c(-c4ccc5nnn(CCCF)c5c4)c(F)cn3n2)C(F)(F)C1.
What is the InChIKey of N-[3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-5-[3-(3-fluoropropyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is GYJQSKQIGGSMIW-FIBGUPNXSA-N. The full InChI is InChI=1S/C22H24F4N8O/c1-32-9-6-17(22(25,26)12-32)27-21-28-20(35-2)19-18(14(24)11-34(19)30-21)13-4-5-15-16(10-13)33(31-29-15)8-3-7-23/h4-5,10-11,17H,3,6-9,12H2,1-2H3,(H,27,30)/i1D3.
What are the key properties of N-[3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-5-[3-(3-fluoropropyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
N-[3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-5-[3-(3-fluoropropyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 495.50 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-5-[3-(3-fluoropropyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 176803470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).