N-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine

C25H26F2N6 — CID 170642274

IUPACN-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCc1nc(NC2CCN(C3CCC3)CC2(F)F)nn2ccc(-c3ccc4ncccc4c3)c12
InChIInChI=1S/C25H26F2N6/c1-16-23-20(17-7-8-21-18(14-17)4-3-11-28-21)9-13-33(23)31-24(29-16)30-22-10-12-32(15-25(22,26)27)19-5-2-6-19/h3-4,7-9,11,13-14,19,22H,2,5-6,10,12,15H2,1H3,(H,30,31)
InChIKeyLJXAGSCROQEBMH-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.93
Rot. Bonds4

About N-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine

N-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 170642274) has the molecular formula C25H26F2N6 and a molecular weight of 448.52 g/mol. Its IUPAC name is N-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound NameN-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID170642274
Molecular FormulaC25H26F2N6
Molecular Weight448.52 g/mol
Exact Mass448.22
IUPAC NameN-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCc1nc(NC2CCN(C3CCC3)CC2(F)F)nn2ccc(-c3ccc4ncccc4c3)c12
InChIInChI=1S/C25H26F2N6/c1-16-23-20(17-7-8-21-18(14-17)4-3-11-28-21)9-13-33(23)31-24(29-16)30-22-10-12-32(15-25(22,26)27)19-5-2-6-19/h3-4,7-9,11,13-14,19,22H,2,5-6,10,12,15H2,1H3,(H,30,31)
InChIKeyLJXAGSCROQEBMH-UHFFFAOYSA-N
XLogP4.93
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-5-[3-methyl-4-(propan-2-ylideneamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1,1-difluoropropane
CID 170642924
2-N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-(1,5-naphthyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171733829
N-[(4R)-3,3-difluoro-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 170643000
2-N-(3,3-difluoro-1-methylpiperidin-4-yl)-5-[3-(2-fluoroethyl)imidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171733710
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
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)imidazo[4,5-b]pyridin-5-yl]-2-N-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171733818
N-[4-[[(4-methoxy-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]methyl]cyclohexyl]acetamide
CID 170641825
N-(3,3-difluoro-1-methylpiperidin-4-yl)-5-[7-fluoro-3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 176803662
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
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
4-[(4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-1-methylcyclohexan-1-ol
CID 170642457

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of N-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 170642274) is N-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for N-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for N-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine is Cc1nc(NC2CCN(C3CCC3)CC2(F)F)nn2ccc(-c3ccc4ncccc4c3)c12.
What is the InChIKey of N-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is LJXAGSCROQEBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6/c1-16-23-20(17-7-8-21-18(14-17)4-3-11-28-21)9-13-33(23)31-24(29-16)30-22-10-12-32(15-25(22,26)27)19-5-2-6-19/h3-4,7-9,11,13-14,19,22H,2,5-6,10,12,15H2,1H3,(H,30,31).
What are the key properties of N-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine?
N-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 448.52 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 170642274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).