N-(1-cyclobutyl-3-fluoropiperidin-4-yl)-4-methyl-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1,3-difluoro-2-methylpropane

C28H38F3N7 — CID 177156240

IUPACN-(1-cyclobutyl-3-fluoropiperidin-4-yl)-4-methyl-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1,3-difluoro-2-methylpropane
SMILESC/N=N/c1ccc(-c2ccn3nc(NC4CCN(C5CCC5)CC4F)nc(C)c23)cc1C.CC(CF)CF
InChIInChI=1S/C24H30FN7.C4H8F2/c1-15-13-17(7-8-21(15)29-26-3)19-9-12-32-23(19)16(2)27-24(30-32)28-22-10-11-31(14-20(22)25)18-5-4-6-18;1-4(2-5)3-6/h7-9,12-13,18,20,22H,4-6,10-11,14H2,1-3H3,(H,28,30);4H,2-3H2,1H3/b29-26+;
InChIKeyXCGMHPOUFUYKMI-XWNIEBHWSA-N
MW529.66 g/mol
LogP6.66
Rot. Bonds7

About N-(1-cyclobutyl-3-fluoropiperidin-4-yl)-4-methyl-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1,3-difluoro-2-methylpropane

N-(1-cyclobutyl-3-fluoropiperidin-4-yl)-4-methyl-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1,3-difluoro-2-methylpropane (PubChem CID 177156240) has the molecular formula C28H38F3N7 and a molecular weight of 529.66 g/mol. Its IUPAC name is N-(1-cyclobutyl-3-fluoropiperidin-4-yl)-4-methyl-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1,3-difluoro-2-methylpropane.

Molecular Properties

Compound NameN-(1-cyclobutyl-3-fluoropiperidin-4-yl)-4-methyl-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1,3-difluoro-2-methylpropane
PubChem CID177156240
Molecular FormulaC28H38F3N7
Molecular Weight529.66 g/mol
Exact Mass529.31
IUPAC NameN-(1-cyclobutyl-3-fluoropiperidin-4-yl)-4-methyl-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1,3-difluoro-2-methylpropane
SMILESC/N=N/c1ccc(-c2ccn3nc(NC4CCN(C5CCC5)CC4F)nc(C)c23)cc1C.CC(CF)CF
InChIInChI=1S/C24H30FN7.C4H8F2/c1-15-13-17(7-8-21(15)29-26-3)19-9-12-32-23(19)16(2)27-24(30-32)28-22-10-11-31(14-20(22)25)18-5-4-6-18;1-4(2-5)3-6/h7-9,12-13,18,20,22H,4-6,10-11,14H2,1-3H3,(H,28,30);4H,2-3H2,1H3/b29-26+;
InChIKeyXCGMHPOUFUYKMI-XWNIEBHWSA-N
XLogP6.66
TPSA70.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.66
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

1,3-difluoro-2-methylpropane;1-[3-fluoro-4-[[4-(methylamino)-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone
CID 178001363
4-(2,2-dimethylpropyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 177156225
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
1,1-difluoropropane;[[2-[[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methanetriol
CID 178000931
2-N-[3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178000689
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
1,1-difluoropropane;3-[2-[[1-(1-methylcyclobutyl)piperidin-4-yl]amino]-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pentane-2,2-dithiol
CID 170643036
6-fluoro-2-N-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-fluoropropane
CID 178001387
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
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
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
5-[3-(2-fluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178001134

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclobutyl-3-fluoropiperidin-4-yl)-4-methyl-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1,3-difluoro-2-methylpropane?
The IUPAC name of N-(1-cyclobutyl-3-fluoropiperidin-4-yl)-4-methyl-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1,3-difluoro-2-methylpropane (CID 177156240) is N-(1-cyclobutyl-3-fluoropiperidin-4-yl)-4-methyl-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1,3-difluoro-2-methylpropane.
What is the SMILES notation for N-(1-cyclobutyl-3-fluoropiperidin-4-yl)-4-methyl-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1,3-difluoro-2-methylpropane?
The canonical SMILES for N-(1-cyclobutyl-3-fluoropiperidin-4-yl)-4-methyl-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1,3-difluoro-2-methylpropane is C/N=N/c1ccc(-c2ccn3nc(NC4CCN(C5CCC5)CC4F)nc(C)c23)cc1C.CC(CF)CF.
What is the InChIKey of N-(1-cyclobutyl-3-fluoropiperidin-4-yl)-4-methyl-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1,3-difluoro-2-methylpropane?
The InChIKey is XCGMHPOUFUYKMI-XWNIEBHWSA-N. The full InChI is InChI=1S/C24H30FN7.C4H8F2/c1-15-13-17(7-8-21(15)29-26-3)19-9-12-32-23(19)16(2)27-24(30-32)28-22-10-11-31(14-20(22)25)18-5-4-6-18;1-4(2-5)3-6/h7-9,12-13,18,20,22H,4-6,10-11,14H2,1-3H3,(H,28,30);4H,2-3H2,1H3/b29-26+;.
What are the key properties of N-(1-cyclobutyl-3-fluoropiperidin-4-yl)-4-methyl-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1,3-difluoro-2-methylpropane?
N-(1-cyclobutyl-3-fluoropiperidin-4-yl)-4-methyl-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1,3-difluoro-2-methylpropane has a molecular weight of 529.66 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclobutyl-3-fluoropiperidin-4-yl)-4-methyl-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1,3-difluoro-2-methylpropane is sourced from PubChem (CID 177156240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).