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

C26H30F3N7O3 — CID 167521492

IUPACN-[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
SMILESC#Cc1nn(C)c2cncc(C(C#N)NC=O)c12.C1CC1.CC1(C)C2CN(C(=O)CNC(=O)C(F)(F)F)C[C@H]21
InChIInChI=1S/C12H9N5O.C11H15F3N2O2.C3H6/c1-3-9-12-8(10(4-13)15-7-18)5-14-6-11(12)17(2)16-9;1-10(2)6-4-16(5-7(6)10)8(17)3-15-9(18)11(12,13)14;1-2-3-1/h1,5-7,10H,2H3,(H,15,18);6-7H,3-5H2,1-2H3,(H,15,18);1-3H2/t;6-,7?;/m.1./s1
InChIKeyNXKBOIIBLGIQMJ-MVMAJDNYSA-N
MW545.57 g/mol
LogP2.21
Rot. Bonds5

About 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

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 (PubChem CID 167521492) has the molecular formula C26H30F3N7O3 and a molecular weight of 545.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID167521492
Molecular FormulaC26H30F3N7O3
Molecular Weight545.57 g/mol
Exact Mass545.24
IUPAC NameN-[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
SMILESC#Cc1nn(C)c2cncc(C(C#N)NC=O)c12.C1CC1.CC1(C)C2CN(C(=O)CNC(=O)C(F)(F)F)C[C@H]21
InChIInChI=1S/C12H9N5O.C11H15F3N2O2.C3H6/c1-3-9-12-8(10(4-13)15-7-18)5-14-6-11(12)17(2)16-9;1-10(2)6-4-16(5-7(6)10)8(17)3-15-9(18)11(12,13)14;1-2-3-1/h1,5-7,10H,2H3,(H,15,18);6-7H,3-5H2,1-2H3,(H,15,18);1-3H2/t;6-,7?;/m.1./s1
InChIKeyNXKBOIIBLGIQMJ-MVMAJDNYSA-N
XLogP2.21
TPSA133.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.57
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
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
N-[cyano-(3-ethynyl-7-methyl-2H-pyrazolo[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 167521342
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
(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-(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
N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]formamide;N-[2-[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;methoxycyclobutane
CID 167521447
2-[[(4S)-8,8-dimethyl-5-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-2-[1-(trifluoromethyl)cyclopropyl]acetyl]-5-azaspiro[2.5]octane-4-carbonyl]amino]-N-[2-(1-methylpyrazolo[5,4-c]pyridin-3-yl)ethynyl]acetonitrilium
CID 167521525
N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]formamide;methoxycyclobutane;2,2,2-trifluoro-N-[2-oxo-2-[(2R,3R)-2,3,4,4-tetramethylpyrrolidin-1-yl]ethyl]acetamide
CID 167521570
N-[cyano-(3-cyclopropyl-1-methylpyrrolo[2,3-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 167521598
N-but-3-yn-2-ylformamide;N-[2-[3-[4-[cyano(formamido)methyl]-3-ethynyl-7-methylpyrazolo[5,4-c]pyridin-1-yl]-3,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;bis(2-methylpropane);2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
CID 167521639
N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]formamide;ethane;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
CID 167521735

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#Cc1nn(C)c2cncc(C(C#N)NC=O)c12.C1CC1.CC1(C)C2CN(C(=O)CNC(=O)C(F)(F)F)C[C@H]21.
What is the InChIKey of 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?
The InChIKey is NXKBOIIBLGIQMJ-MVMAJDNYSA-N. The full InChI is InChI=1S/C12H9N5O.C11H15F3N2O2.C3H6/c1-3-9-12-8(10(4-13)15-7-18)5-14-6-11(12)17(2)16-9;1-10(2)6-4-16(5-7(6)10)8(17)3-15-9(18)11(12,13)14;1-2-3-1/h1,5-7,10H,2H3,(H,15,18);6-7H,3-5H2,1-2H3,(H,15,18);1-3H2/t;6-,7?;/m.1./s1.
What are the key properties of 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?
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 has a molecular weight of 545.57 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167521492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).