N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine

C22H22FN7O2 — CID 170642163

IUPACN-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1nc(N[C@@H]2CN(C3COC3)C[C@@H]2F)nn2ccc(-c3ccc4nccnc4c3)c12
InChIInChI=1S/C22H22FN7O2/c1-31-21-20-15(13-2-3-17-18(8-13)25-6-5-24-17)4-7-30(20)28-22(27-21)26-19-10-29(9-16(19)23)14-11-32-12-14/h2-8,14,16,19H,9-12H2,1H3,(H,26,28)/t16-,19+/m0/s1
InChIKeyJOLRFYHIZODUQZ-QFBILLFUSA-N
MW435.46 g/mol
LogP2.18
Rot. Bonds5

About N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine

N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 170642163) has the molecular formula C22H22FN7O2 and a molecular weight of 435.46 g/mol. Its IUPAC name is N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound NameN-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID170642163
Molecular FormulaC22H22FN7O2
Molecular Weight435.46 g/mol
Exact Mass435.18
IUPAC NameN-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1nc(N[C@@H]2CN(C3COC3)C[C@@H]2F)nn2ccc(-c3ccc4nccnc4c3)c12
InChIInChI=1S/C22H22FN7O2/c1-31-21-20-15(13-2-3-17-18(8-13)25-6-5-24-17)4-7-30(20)28-22(27-21)26-19-10-29(9-16(19)23)14-11-32-12-14/h2-8,14,16,19H,9-12H2,1H3,(H,26,28)/t16-,19+/m0/s1
InChIKeyJOLRFYHIZODUQZ-QFBILLFUSA-N
XLogP2.18
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine with MolForge

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Related Compounds

4-methoxy-N-(7-oxaspiro[3.5]nonan-2-yl)-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170642516
5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170642800
4-[(4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-1-methylcyclohexan-1-ol
CID 170642457
4-(difluoromethoxy)-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170642423
5-[4-diazenyl-3-(ethylamino)phenyl]-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170643027
N-[[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]methyl]-4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170642443
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
[3-[(4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-1-methylcyclobutyl] N-tert-butylcarbamate
CID 170643101
N-[3-[(4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 170641951
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
1-[(3S,4R)-3-fluoro-4-[[4-methoxy-5-(3-propan-2-ylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidin-1-yl]ethanone
CID 170642213
N-(2,2-difluoroethyl)-8-fluoro-6-[2-[[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methyl-3,4-dihydroquinolin-3-amine
CID 170642959

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 170642163) is N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine is COc1nc(N[C@@H]2CN(C3COC3)C[C@@H]2F)nn2ccc(-c3ccc4nccnc4c3)c12.
What is the InChIKey of N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is JOLRFYHIZODUQZ-QFBILLFUSA-N. The full InChI is InChI=1S/C22H22FN7O2/c1-31-21-20-15(13-2-3-17-18(8-13)25-6-5-24-17)4-7-30(20)28-22(27-21)26-19-10-29(9-16(19)23)14-11-32-12-14/h2-8,14,16,19H,9-12H2,1H3,(H,26,28)/t16-,19+/m0/s1.
What are the key properties of N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine?
N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 435.46 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 170642163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).