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

C25H25F3N8O2 — CID 170643092

IUPAC5-[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
SMILESC#CC1(N2CC[C@H](Nc3nc(OC)c4c(-c5ccc6nnn(CC(F)F)c6c5)ccn4n3)[C@H](F)C2)COC1
InChIInChI=1S/C25H25F3N8O2/c1-3-25(13-38-14-25)34-8-7-18(17(26)11-34)29-24-30-23(37-2)22-16(6-9-35(22)32-24)15-4-5-19-20(10-15)36(33-31-19)12-21(27)28/h1,4-6,9-10,17-18,21H,7-8,11-14H2,2H3,(H,29,32)/t17-,18+/m1/s1
InChIKeyXKADDHLZHODVSR-MSOLQXFVSA-N
MW526.52 g/mol
LogP2.64
Rot. Bonds7

About 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

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 (PubChem CID 170643092) has the molecular formula C25H25F3N8O2 and a molecular weight of 526.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID170643092
Molecular FormulaC25H25F3N8O2
Molecular Weight526.52 g/mol
Exact Mass526.21
IUPAC Name5-[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
SMILESC#CC1(N2CC[C@H](Nc3nc(OC)c4c(-c5ccc6nnn(CC(F)F)c6c5)ccn4n3)[C@H](F)C2)COC1
InChIInChI=1S/C25H25F3N8O2/c1-3-25(13-38-14-25)34-8-7-18(17(26)11-34)29-24-30-23(37-2)22-16(6-9-35(22)32-24)15-4-5-19-20(10-15)36(33-31-19)12-21(27)28/h1,4-6,9-10,17-18,21H,7-8,11-14H2,2H3,(H,29,32)/t17-,18+/m1/s1
InChIKeyXKADDHLZHODVSR-MSOLQXFVSA-N
XLogP2.64
TPSA94.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.52
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(4R)-3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170641945
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)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
3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylpyrrolidin-2-one
CID 174202903
1-[(4R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]propan-1-one
CID 170642223
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
3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylpiperidin-2-one
CID 174200231
5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-4-(trideuteriomethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 176803499
5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170642696
N-[(4R)-3,3-difluoro-1-(3-methyloxetan-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 170643053

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CC1(N2CC[C@H](Nc3nc(OC)c4c(-c5ccc6nnn(CC(F)F)c6c5)ccn4n3)[C@H](F)C2)COC1.
What is the InChIKey of 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?
The InChIKey is XKADDHLZHODVSR-MSOLQXFVSA-N. The full InChI is InChI=1S/C25H25F3N8O2/c1-3-25(13-38-14-25)34-8-7-18(17(26)11-34)29-24-30-23(37-2)22-16(6-9-35(22)32-24)15-4-5-19-20(10-15)36(33-31-19)12-21(27)28/h1,4-6,9-10,17-18,21H,7-8,11-14H2,2H3,(H,29,32)/t17-,18+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 526.52 g/mol, XLogP of 2.64, 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]-N-[(3R,4S)-1-(3-ethynyloxetan-3-yl)-3-fluoropiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 170643092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).