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

C23H24F4N8O2 — CID 170641871

IUPAC5-[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
SMILESCOc1nc(N[C@H]2CCN(C3COC3)C[C@H]2F)nn2ccc(-c3cc(F)c4nnn(CC(F)F)c4c3)c12
InChIInChI=1S/C23H24F4N8O2/c1-36-22-21-14(12-6-15(24)20-18(7-12)35(32-30-20)9-19(26)27)2-5-34(21)31-23(29-22)28-17-3-4-33(8-16(17)25)13-10-37-11-13/h2,5-7,13,16-17,19H,3-4,8-11H2,1H3,(H,28,31)/t16-,17+/m1/s1
InChIKeyCPTZVOLPFFACBY-SJORKVTESA-N
MW520.49 g/mol
LogP2.78
Rot. Bonds7

About 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

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 (PubChem CID 170641871) has the molecular formula C23H24F4N8O2 and a molecular weight of 520.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID170641871
Molecular FormulaC23H24F4N8O2
Molecular Weight520.49 g/mol
Exact Mass520.20
IUPAC Name5-[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
SMILESCOc1nc(N[C@H]2CCN(C3COC3)C[C@H]2F)nn2ccc(-c3cc(F)c4nnn(CC(F)F)c4c3)c12
InChIInChI=1S/C23H24F4N8O2/c1-36-22-21-14(12-6-15(24)20-18(7-12)35(32-30-20)9-19(26)27)2-5-34(21)31-23(29-22)28-17-3-4-33(8-16(17)25)13-10-37-11-13/h2,5-7,13,16-17,19H,3-4,8-11H2,1H3,(H,28,31)/t16-,17+/m1/s1
InChIKeyCPTZVOLPFFACBY-SJORKVTESA-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)-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 with MolForge

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Related Compounds

E-2212
CID 46854987
3-(7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)pyrazolo[1,5-d][1,2,4]triazin-3-yl)benzenamine
CID 18406880
3-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)-7-(pyridin-3-yl)pyrazolo[1,5-d][1,2,4]triazine
CID 18406910
(8S)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 49872384
N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[6-methoxy-5-(4-methylimidazol-1-yl)pyridin-2-yl]-2-methyl-1,2,4-triazol-3-amine
CID 49872483
N-[[5-(6-methylpyridin-2-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-2-(trifluoromethoxy)aniline
CID 54767085
(8R)-8-(4-fluorophenyl)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 57609154
(8R)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 57609159
5-[6-methoxy-5-(4-methylimidazol-1-yl)pyridin-2-yl]-2-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
CID 67606646
(S)-N-(1-(3,5-difluorophenyl)ethyl)-6-(6-methoxy-5-(4-methyl-1H-imidazol-1-yl)pyridin-2-yl)-4-methylpyridazin-3-amine
CID 134391603
6-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methyl-N-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridazin-3-amine
CID 134391618
2-(difluoromethyl)-7-N-[2-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-5-N-(6-methylpyridazin-3-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine
CID 134456476

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(N[C@H]2CCN(C3COC3)C[C@H]2F)nn2ccc(-c3cc(F)c4nnn(CC(F)F)c4c3)c12.
What is the InChIKey of 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?
The InChIKey is CPTZVOLPFFACBY-SJORKVTESA-N. The full InChI is InChI=1S/C23H24F4N8O2/c1-36-22-21-14(12-6-15(24)20-18(7-12)35(32-30-20)9-19(26)27)2-5-34(21)31-23(29-22)28-17-3-4-33(8-16(17)25)13-10-37-11-13/h2,5-7,13,16-17,19H,3-4,8-11H2,1H3,(H,28,31)/t16-,17+/m1/s1.
What are the key properties of 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?
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 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)-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 is sourced from PubChem (CID 170641871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).