N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C26H27F3N6O4 — CID 167521910

IUPACN-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC#Cc1cccn2ncc(C(C#N)NC(=O)C3C4C(CN3C(=O)C(NC(=O)C(F)(F)F)C(C)OC)C4(C)C)c12
InChIInChI=1S/C26H27F3N6O4/c1-6-14-8-7-9-35-20(14)15(11-31-35)17(10-30)32-22(36)21-18-16(25(18,3)4)12-34(21)23(37)19(13(2)39-5)33-24(38)26(27,28)29/h1,7-9,11,13,16-19,21H,12H2,2-5H3,(H,32,36)(H,33,38)
InChIKeyPRIQXVGIQFBZOF-UHFFFAOYSA-N
MW544.53 g/mol
LogP1.56
Rot. Bonds7

About N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167521910) has the molecular formula C26H27F3N6O4 and a molecular weight of 544.53 g/mol. Its IUPAC name is N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound NameN-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167521910
Molecular FormulaC26H27F3N6O4
Molecular Weight544.53 g/mol
Exact Mass544.20
IUPAC NameN-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC#Cc1cccn2ncc(C(C#N)NC(=O)C3C4C(CN3C(=O)C(NC(=O)C(F)(F)F)C(C)OC)C4(C)C)c12
InChIInChI=1S/C26H27F3N6O4/c1-6-14-8-7-9-35-20(14)15(11-31-35)17(10-30)32-22(36)21-18-16(25(18,3)4)12-34(21)23(37)19(13(2)39-5)33-24(38)26(27,28)29/h1,7-9,11,13,16-19,21H,12H2,2-5H3,(H,32,36)(H,33,38)
InChIKeyPRIQXVGIQFBZOF-UHFFFAOYSA-N
XLogP1.56
TPSA128.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.53
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

4-[[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-(4-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 68350480
1-[3,3-dimethyl-6-(1-methylpyrazol-4-yl)-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
CID 90232126
4-[[1-(1-Cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-(4-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 77465525
4-[[(3R,4R)-1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-(4-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 117868268
N-[(3R,4R)-4-(7-cyanopyrazolo[1,5-a]pyridin-4-yl)-4-fluoro-1-methylpyrrolidin-3-yl]morpholine-2-carboxamide
CID 153540398
(2S)-N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;methoxycyclopropane
CID 167521214
(3S,6aR)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-2-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 167521235
N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]formamide;methoxycyclopropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
CID 167521362
(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
(1R,2S,5S)-N-[1-cyano-4-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)butyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521385
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

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167521910) is N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C#Cc1cccn2ncc(C(C#N)NC(=O)C3C4C(CN3C(=O)C(NC(=O)C(F)(F)F)C(C)OC)C4(C)C)c12.
What is the InChIKey of N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is PRIQXVGIQFBZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O4/c1-6-14-8-7-9-35-20(14)15(11-31-35)17(10-30)32-22(36)21-18-16(25(18,3)4)12-34(21)23(37)19(13(2)39-5)33-24(38)26(27,28)29/h1,7-9,11,13,16-19,21H,12H2,2-5H3,(H,32,36)(H,33,38).
What are the key properties of N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 544.53 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167521910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).