N-[(4-bromo-6-cyclopropylpyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane

C28H36BrF3N6O3 — CID 167522033

IUPACN-[(4-bromo-6-cyclopropylpyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane
SMILESCC(C)C.CC1(C)[C@@H]2CN(C(=O)CNC(=O)C(F)(F)F)C[C@@H]21.N#CC(NC=O)c1cnn2cc(C3CC3)cc(Br)c12
InChIInChI=1S/C13H11BrN4O.C11H15F3N2O2.C4H10/c14-11-3-9(8-1-2-8)6-18-13(11)10(5-17-18)12(4-15)16-7-19;1-10(2)6-4-16(5-7(6)10)8(17)3-15-9(18)11(12,13)14;1-4(2)3/h3,5-8,12H,1-2H2,(H,16,19);6-7H,3-5H2,1-2H3,(H,15,18);4H,1-3H3/t;6-,7+;
InChIKeyAVCLVDSUBVYIBT-IDMSHCHPSA-N
MW641.53 g/mol
LogP4.73
Rot. Bonds6

About N-[(4-bromo-6-cyclopropylpyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane

N-[(4-bromo-6-cyclopropylpyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane (PubChem CID 167522033) has the molecular formula C28H36BrF3N6O3 and a molecular weight of 641.53 g/mol. Its IUPAC name is N-[(4-bromo-6-cyclopropylpyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane.

Molecular Properties

Compound NameN-[(4-bromo-6-cyclopropylpyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane
PubChem CID167522033
Molecular FormulaC28H36BrF3N6O3
Molecular Weight641.53 g/mol
Exact Mass640.20
IUPAC NameN-[(4-bromo-6-cyclopropylpyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane
SMILESCC(C)C.CC1(C)[C@@H]2CN(C(=O)CNC(=O)C(F)(F)F)C[C@@H]21.N#CC(NC=O)c1cnn2cc(C3CC3)cc(Br)c12
InChIInChI=1S/C13H11BrN4O.C11H15F3N2O2.C4H10/c14-11-3-9(8-1-2-8)6-18-13(11)10(5-17-18)12(4-15)16-7-19;1-10(2)6-4-16(5-7(6)10)8(17)3-15-9(18)11(12,13)14;1-4(2)3/h3,5-8,12H,1-2H2,(H,16,19);6-7H,3-5H2,1-2H3,(H,15,18);4H,1-3H3/t;6-,7+;
InChIKeyAVCLVDSUBVYIBT-IDMSHCHPSA-N
XLogP4.73
TPSA119.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.53
LogP ≤ 54.73
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
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-[(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
(1S,2S)-N-[1-cyano-4-[4-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]butyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide
CID 167521365
N-[cyano-(6-cyano-4-methylpyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;(3R)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide
CID 167521415
N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521433
(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-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]formamide;cyclopropane;N-[2-[(5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide
CID 167521492
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-cyclopropylpyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane?
The IUPAC name of N-[(4-bromo-6-cyclopropylpyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane (CID 167522033) is N-[(4-bromo-6-cyclopropylpyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane.
What is the SMILES notation for N-[(4-bromo-6-cyclopropylpyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane?
The canonical SMILES for N-[(4-bromo-6-cyclopropylpyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane is CC(C)C.CC1(C)[C@@H]2CN(C(=O)CNC(=O)C(F)(F)F)C[C@@H]21.N#CC(NC=O)c1cnn2cc(C3CC3)cc(Br)c12.
What is the InChIKey of N-[(4-bromo-6-cyclopropylpyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane?
The InChIKey is AVCLVDSUBVYIBT-IDMSHCHPSA-N. The full InChI is InChI=1S/C13H11BrN4O.C11H15F3N2O2.C4H10/c14-11-3-9(8-1-2-8)6-18-13(11)10(5-17-18)12(4-15)16-7-19;1-10(2)6-4-16(5-7(6)10)8(17)3-15-9(18)11(12,13)14;1-4(2)3/h3,5-8,12H,1-2H2,(H,16,19);6-7H,3-5H2,1-2H3,(H,15,18);4H,1-3H3/t;6-,7+;.
What are the key properties of N-[(4-bromo-6-cyclopropylpyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane?
N-[(4-bromo-6-cyclopropylpyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane has a molecular weight of 641.53 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-6-cyclopropylpyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane is sourced from PubChem (CID 167522033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).