5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-6-fluoro-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

C23H24F4N8O2 — CID 170642849

IUPAC5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-6-fluoro-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1nc(N[C@H]2CCN(C3COC3)C[C@H]2F)nn2cc(F)c(-c3ccc4nnn(CC(F)F)c4c3)c12
InChIInChI=1S/C23H24F4N8O2/c1-36-22-21-20(12-2-3-17-18(6-12)34(32-30-17)9-19(26)27)15(25)8-35(21)31-23(29-22)28-16-4-5-33(7-14(16)24)13-10-37-11-13/h2-3,6,8,13-14,16,19H,4-5,7,9-11H2,1H3,(H,28,31)/t14-,16+/m1/s1
InChIKeyLWQQXSYTQIUKES-ZBFHGGJFSA-N
MW520.49 g/mol
LogP2.78
Rot. Bonds7

About 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-6-fluoro-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-6-fluoro-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 170642849) has the molecular formula C23H24F4N8O2 and a molecular weight of 520.49 g/mol. Its IUPAC name is 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-6-fluoro-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound Name5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-6-fluoro-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID170642849
Molecular FormulaC23H24F4N8O2
Molecular Weight520.49 g/mol
Exact Mass520.20
IUPAC Name5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-6-fluoro-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1nc(N[C@H]2CCN(C3COC3)C[C@H]2F)nn2cc(F)c(-c3ccc4nnn(CC(F)F)c4c3)c12
InChIInChI=1S/C23H24F4N8O2/c1-36-22-21-20(12-2-3-17-18(6-12)34(32-30-17)9-19(26)27)15(25)8-35(21)31-23(29-22)28-16-4-5-33(7-14(16)24)13-10-37-11-13/h2-3,6,8,13-14,16,19H,4-5,7,9-11H2,1H3,(H,28,31)/t14-,16+/m1/s1
InChIKeyLWQQXSYTQIUKES-ZBFHGGJFSA-N
XLogP2.78
TPSA94.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.49
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-6-fluoro-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine with MolForge

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Related Compounds

5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170643292
5-[3-(2,2-difluoroethyl)-7-fluorobenzotriazol-5-yl]-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170641871
5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoro-2-N-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178001223
5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 176803855
5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3R,4S)-1-(3-ethynyloxetan-3-yl)-3-fluoropiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170643092
5-[4-diazenyl-3-(2,2,2-trifluoroethylamino)phenyl]-6-fluoro-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 177156797
curium;5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3R,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170642354
N-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide
CID 174160029
5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3S,4R)-4-fluoro-1-(3-methyloxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170642555
5-[3-(2,2-difluoroethyl)-7-fluorobenzimidazol-5-yl]-N-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 176803866
5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171733703
1-[(3R,4S)-3-fluoro-4-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone
CID 170643058

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-6-fluoro-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-6-fluoro-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 170642849) is 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-6-fluoro-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-6-fluoro-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-6-fluoro-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is COc1nc(N[C@H]2CCN(C3COC3)C[C@H]2F)nn2cc(F)c(-c3ccc4nnn(CC(F)F)c4c3)c12.
What is the InChIKey of 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-6-fluoro-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is LWQQXSYTQIUKES-ZBFHGGJFSA-N. The full InChI is InChI=1S/C23H24F4N8O2/c1-36-22-21-20(12-2-3-17-18(6-12)34(32-30-17)9-19(26)27)15(25)8-35(21)31-23(29-22)28-16-4-5-33(7-14(16)24)13-10-37-11-13/h2-3,6,8,13-14,16,19H,4-5,7,9-11H2,1H3,(H,28,31)/t14-,16+/m1/s1.
What are the key properties of 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-6-fluoro-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-6-fluoro-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 520.49 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-6-fluoro-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 170642849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).