N-[(4-bromo-6-methylpyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide

C26H36BrF3N6O3 — CID 167521973

IUPACN-[(4-bromo-6-methylpyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
SMILESCC(C)C.C[C@H]1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C.Cc1cc(Br)c2c(C(C#N)NC=O)cnn2c1
InChIInChI=1S/C11H9BrN4O.C11H17F3N2O2.C4H10/c1-7-2-9(12)11-8(4-15-16(11)5-7)10(3-13)14-6-17;1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-4(2)3/h2,4-6,10H,1H3,(H,14,17);7H,4-6H2,1-3H3,(H,15,18);4H,1-3H3/t;7-;/m.0./s1
InChIKeyJBQKYHIYIFVXEO-IXSARBFQSA-N
MW617.51 g/mol
LogP4.55
Rot. Bonds5

About N-[(4-bromo-6-methylpyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide

N-[(4-bromo-6-methylpyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide (PubChem CID 167521973) has the molecular formula C26H36BrF3N6O3 and a molecular weight of 617.51 g/mol. Its IUPAC name is N-[(4-bromo-6-methylpyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(4-bromo-6-methylpyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
PubChem CID167521973
Molecular FormulaC26H36BrF3N6O3
Molecular Weight617.51 g/mol
Exact Mass616.20
IUPAC NameN-[(4-bromo-6-methylpyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
SMILESCC(C)C.C[C@H]1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C.Cc1cc(Br)c2c(C(C#N)NC=O)cnn2c1
InChIInChI=1S/C11H9BrN4O.C11H17F3N2O2.C4H10/c1-7-2-9(12)11-8(4-15-16(11)5-7)10(3-13)14-6-17;1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-4(2)3/h2,4-6,10H,1H3,(H,14,17);7H,4-6H2,1-3H3,(H,15,18);4H,1-3H3/t;7-;/m.0./s1
InChIKeyJBQKYHIYIFVXEO-IXSARBFQSA-N
XLogP4.55
TPSA119.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.51
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-[(4,5-dimethylpyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]ethanone
CID 73774715
N-[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-3-formamidopyrrolo[1,2-b]pyridazin-6-yl]-2,2,2-trifluoroacetamide
CID 89449561
1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride
CID 118378641
1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone
CID 118378642
1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone
CID 118390193
1-[6-[(3E,5E)-3,5-difluoro-2-methylidenehepta-3,5-dienyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone
CID 146428210
N-[cyano-(1-methyl-3-prop-1-ynylpyrazolo[3,4-c]pyridin-4-yl)methyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
CID 167521334
(1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(2S,3R)-3-cyclopropyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521484
N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide
CID 167521498
N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;(3R)-1-[(5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-[(2-methylpropan-2-yl)oxy]butan-1-one;2,2,2-trifluoroacetamide
CID 167521577
N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-6,6-dimethyl-3-[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521628
N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
CID 167521681

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-6-methylpyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?
The IUPAC name of N-[(4-bromo-6-methylpyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide (CID 167521973) is N-[(4-bromo-6-methylpyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[(4-bromo-6-methylpyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?
The canonical SMILES for N-[(4-bromo-6-methylpyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide is CC(C)C.C[C@H]1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C.Cc1cc(Br)c2c(C(C#N)NC=O)cnn2c1.
What is the InChIKey of N-[(4-bromo-6-methylpyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?
The InChIKey is JBQKYHIYIFVXEO-IXSARBFQSA-N. The full InChI is InChI=1S/C11H9BrN4O.C11H17F3N2O2.C4H10/c1-7-2-9(12)11-8(4-15-16(11)5-7)10(3-13)14-6-17;1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-4(2)3/h2,4-6,10H,1H3,(H,14,17);7H,4-6H2,1-3H3,(H,15,18);4H,1-3H3/t;7-;/m.0./s1.
What are the key properties of N-[(4-bromo-6-methylpyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?
N-[(4-bromo-6-methylpyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide has a molecular weight of 617.51 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-6-methylpyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 167521973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).