N-[cyano-(4-ethynylpyrazolo[1,5-a]pyrazin-3-yl)methyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide

C26H34F3N7O3 — CID 167523159

IUPACN-[cyano-(4-ethynylpyrazolo[1,5-a]pyrazin-3-yl)methyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
SMILESC#Cc1nccn2ncc(C(C#N)NC=O)c12.CC(C)C.C[C@H]1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C
InChIInChI=1S/C11H17F3N2O2.C11H7N5O.C4H10/c1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-2-9-11-8(10(5-12)14-7-17)6-15-16(11)4-3-13-9;1-4(2)3/h7H,4-6H2,1-3H3,(H,15,18);1,3-4,6-7,10H,(H,14,17);4H,1-3H3/t7-;;/m0../s1
InChIKeyBMKSXWQRSDZQDC-KLXURFKVSA-N
MW549.60 g/mol
LogP2.85
Rot. Bonds5

About N-[cyano-(4-ethynylpyrazolo[1,5-a]pyrazin-3-yl)methyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide

N-[cyano-(4-ethynylpyrazolo[1,5-a]pyrazin-3-yl)methyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide (PubChem CID 167523159) has the molecular formula C26H34F3N7O3 and a molecular weight of 549.60 g/mol. Its IUPAC name is N-[cyano-(4-ethynylpyrazolo[1,5-a]pyrazin-3-yl)methyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[cyano-(4-ethynylpyrazolo[1,5-a]pyrazin-3-yl)methyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
PubChem CID167523159
Molecular FormulaC26H34F3N7O3
Molecular Weight549.60 g/mol
Exact Mass549.27
IUPAC NameN-[cyano-(4-ethynylpyrazolo[1,5-a]pyrazin-3-yl)methyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
SMILESC#Cc1nccn2ncc(C(C#N)NC=O)c12.CC(C)C.C[C@H]1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C
InChIInChI=1S/C11H17F3N2O2.C11H7N5O.C4H10/c1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-2-9-11-8(10(5-12)14-7-17)6-15-16(11)4-3-13-9;1-4(2)3/h7H,4-6H2,1-3H3,(H,15,18);1,3-4,6-7,10H,(H,14,17);4H,1-3H3/t7-;;/m0../s1
InChIKeyBMKSXWQRSDZQDC-KLXURFKVSA-N
XLogP2.85
TPSA132.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.60
LogP ≤ 52.85
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'}

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Related Compounds

N-[cyano(imidazo[1,2-a]pyridin-5-yl)methyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
CID 167522618
N-(1-cyanoprop-2-enyl)formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide
CID 167522490
formic acid;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
CID 167521966
N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2-methylpropane;2-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone
CID 167522425
N-[cyano-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
CID 167523089
N-[cyano-(5-methyl-4-oxopyrazolo[1,5-a]pyrazin-3-yl)methyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclobutyl)oxybutan-1-one;2,2,2-trifluoro-N-methylacetamide
CID 167523208
N-[cyano-(3-ethynylthieno[2,3-c]pyridin-4-yl)methyl]formamide;ethane;propane;1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethanone
CID 167523374
N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
CID 167522113
N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;2-methylpropane;3,3,3-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]-2-(trifluoromethyl)propanamide
CID 167481579
(1R,2S,5S)-N-[cyano-(4-methoxypyrazolo[1,5-a]pyrazin-3-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 175899293
N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;2-methylpropane;N-propan-2-ylformamide
CID 167521459
formic acid;2-(methylamino)-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone;2-methylpropane;2,2,2-trifluoroacetaldehyde
CID 167523103

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(4-ethynylpyrazolo[1,5-a]pyrazin-3-yl)methyl]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-[cyano-(4-ethynylpyrazolo[1,5-a]pyrazin-3-yl)methyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide (CID 167523159) is N-[cyano-(4-ethynylpyrazolo[1,5-a]pyrazin-3-yl)methyl]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-[cyano-(4-ethynylpyrazolo[1,5-a]pyrazin-3-yl)methyl]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-[cyano-(4-ethynylpyrazolo[1,5-a]pyrazin-3-yl)methyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide is C#Cc1nccn2ncc(C(C#N)NC=O)c12.CC(C)C.C[C@H]1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C.
What is the InChIKey of N-[cyano-(4-ethynylpyrazolo[1,5-a]pyrazin-3-yl)methyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?
The InChIKey is BMKSXWQRSDZQDC-KLXURFKVSA-N. The full InChI is InChI=1S/C11H17F3N2O2.C11H7N5O.C4H10/c1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-2-9-11-8(10(5-12)14-7-17)6-15-16(11)4-3-13-9;1-4(2)3/h7H,4-6H2,1-3H3,(H,15,18);1,3-4,6-7,10H,(H,14,17);4H,1-3H3/t7-;;/m0../s1.
What are the key properties of N-[cyano-(4-ethynylpyrazolo[1,5-a]pyrazin-3-yl)methyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?
N-[cyano-(4-ethynylpyrazolo[1,5-a]pyrazin-3-yl)methyl]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 549.60 g/mol, XLogP of 2.85, 5 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]pyrazin-3-yl)methyl]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 167523159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).