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

C21H21F2N7O — CID 170642443

IUPACN-[[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]methyl]-4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1nc(NC[C@H]2CN(C)CC2(F)F)nn2ccc(-c3ccc4nccnc4c3)c12
InChIInChI=1S/C21H21F2N7O/c1-29-11-14(21(22,23)12-29)10-26-20-27-19(31-2)18-15(5-8-30(18)28-20)13-3-4-16-17(9-13)25-7-6-24-16/h3-9,14H,10-12H2,1-2H3,(H,26,28)/t14-/m0/s1
InChIKeyNTPCOZNOQFHBJJ-AWEZNQCLSA-N
MW425.44 g/mol
LogP2.96
Rot. Bonds5

About 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

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 (PubChem CID 170642443) has the molecular formula C21H21F2N7O and a molecular weight of 425.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]methyl]-4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID170642443
Molecular FormulaC21H21F2N7O
Molecular Weight425.44 g/mol
Exact Mass425.18
IUPAC NameN-[[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]methyl]-4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1nc(NC[C@H]2CN(C)CC2(F)F)nn2ccc(-c3ccc4nccnc4c3)c12
InChIInChI=1S/C21H21F2N7O/c1-29-11-14(21(22,23)12-29)10-26-20-27-19(31-2)18-15(5-8-30(18)28-20)13-3-4-16-17(9-13)25-7-6-24-16/h3-9,14H,10-12H2,1-2H3,(H,26,28)/t14-/m0/s1
InChIKeyNTPCOZNOQFHBJJ-AWEZNQCLSA-N
XLogP2.96
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-1-methylcyclohexan-1-ol
CID 170642457
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
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
[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
N-[4-[[(4-methoxy-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]methyl]cyclohexyl]acetamide
CID 170641825
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)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
3-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutan-1-ol
CID 170657492
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
N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-5-[3-(3,3-difluoropropyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 176803681
3-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutan-1-ol
CID 170657407

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(NC[C@H]2CN(C)CC2(F)F)nn2ccc(-c3ccc4nccnc4c3)c12.
What is the InChIKey of 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?
The InChIKey is NTPCOZNOQFHBJJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21F2N7O/c1-29-11-14(21(22,23)12-29)10-26-20-27-19(31-2)18-15(5-8-30(18)28-20)13-3-4-16-17(9-13)25-7-6-24-16/h3-9,14H,10-12H2,1-2H3,(H,26,28)/t14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 425.44 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170642443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).