N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

C23H24F4N8O2 — CID 170642110

IUPACN-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1nc(N[C@H]2CCN(C3COC3)C[C@H]2F)nn2ccc(-c3ccc4nnn(CC(F)(F)F)c4c3)c12
InChIInChI=1S/C23H24F4N8O2/c1-36-21-20-15(13-2-3-18-19(8-13)35(32-30-18)12-23(25,26)27)4-7-34(20)31-22(29-21)28-17-5-6-33(9-16(17)24)14-10-37-11-14/h2-4,7-8,14,16-17H,5-6,9-12H2,1H3,(H,28,31)/t16-,17+/m1/s1
InChIKeyIIARNNXGFSQTJE-SJORKVTESA-N
MW520.49 g/mol
LogP2.93
Rot. Bonds6

About N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 170642110) has the molecular formula C23H24F4N8O2 and a molecular weight of 520.49 g/mol. Its IUPAC name is N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound NameN-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID170642110
Molecular FormulaC23H24F4N8O2
Molecular Weight520.49 g/mol
Exact Mass520.20
IUPAC NameN-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1nc(N[C@H]2CCN(C3COC3)C[C@H]2F)nn2ccc(-c3ccc4nnn(CC(F)(F)F)c4c3)c12
InChIInChI=1S/C23H24F4N8O2/c1-36-21-20-15(13-2-3-18-19(8-13)35(32-30-18)12-23(25,26)27)4-7-34(20)31-22(29-21)28-17-5-6-33(9-16(17)24)14-10-37-11-14/h2-4,7-8,14,16-17H,5-6,9-12H2,1H3,(H,28,31)/t16-,17+/m1/s1
InChIKeyIIARNNXGFSQTJE-SJORKVTESA-N
XLogP2.93
TPSA94.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.49
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Launch Full Analysis

Related Compounds

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CID 57390492
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
(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
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CID 54767085
(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
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(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
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US10544143, Example 347
CID 138686642

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 170642110) is N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is COc1nc(N[C@H]2CCN(C3COC3)C[C@H]2F)nn2ccc(-c3ccc4nnn(CC(F)(F)F)c4c3)c12.
What is the InChIKey of N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is IIARNNXGFSQTJE-SJORKVTESA-N. The full InChI is InChI=1S/C23H24F4N8O2/c1-36-21-20-15(13-2-3-18-19(8-13)35(32-30-18)12-23(25,26)27)4-7-34(20)31-22(29-21)28-17-5-6-33(9-16(17)24)14-10-37-11-14/h2-4,7-8,14,16-17H,5-6,9-12H2,1H3,(H,28,31)/t16-,17+/m1/s1.
What are the key properties of N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 520.49 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 170642110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).