N-[1-cyano-2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)ethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide

C25H39F3N6O3 — CID 167522081

IUPACN-[1-cyano-2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)ethyl]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.N#CC(Cc1cnn2c1CCC2)NC=O
InChIInChI=1S/C11H17F3N2O2.C10H12N4O.C4H10/c1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;11-5-9(12-7-15)4-8-6-13-14-3-1-2-10(8)14;1-4(2)3/h7H,4-6H2,1-3H3,(H,15,18);6-7,9H,1-4H2,(H,12,15);4H,1-3H3/t7-;;/m0../s1
InChIKeyCLXHICQAAGSMTK-KLXURFKVSA-N
MW528.62 g/mol
LogP2.84
Rot. Bonds6

About N-[1-cyano-2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)ethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide

N-[1-cyano-2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)ethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide (PubChem CID 167522081) has the molecular formula C25H39F3N6O3 and a molecular weight of 528.62 g/mol. Its IUPAC name is N-[1-cyano-2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)ethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-cyano-2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)ethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
PubChem CID167522081
Molecular FormulaC25H39F3N6O3
Molecular Weight528.62 g/mol
Exact Mass528.30
IUPAC NameN-[1-cyano-2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)ethyl]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.N#CC(Cc1cnn2c1CCC2)NC=O
InChIInChI=1S/C11H17F3N2O2.C10H12N4O.C4H10/c1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;11-5-9(12-7-15)4-8-6-13-14-3-1-2-10(8)14;1-4(2)3/h7H,4-6H2,1-3H3,(H,15,18);6-7,9H,1-4H2,(H,12,15);4H,1-3H3/t7-;;/m0../s1
InChIKeyCLXHICQAAGSMTK-KLXURFKVSA-N
XLogP2.84
TPSA120.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.62
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[1-cyano-2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)ethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide with MolForge

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Related Compounds

N-[cyano(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)methyl]formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane
CID 167521743
N-[cyano-(1-cyclopropyl-5-methylpyrazol-4-yl)methyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
CID 167521893
N-[cyano-(1-cyclopropyl-5-methylpyrazol-4-yl)methyl]formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;2-methylpropane
CID 167522065
N-[cyano-(1-cyclopropyl-5-methylpyrazol-4-yl)methyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
CID 167522177
(1S,2S)-N-[1-cyano-4-(1-cyclopropyl-5-methylpyrazol-4-yl)butyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167522899
(1R,2S,5S)-N-[1-cyano-2-(5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-6-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169193433
(1R,2S,5S)-N-[1-cyano-2-(5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-6-yl)ethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170165832
N-[1-cyano-2-(5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-6-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170167304
N-[1-cyano-2-(5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-6-yl)ethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170167308
(1R,2S,5S)-N-[cyano(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 175899343
(1R,2S,5S)-N-[(1R)-1-cyano-2-[(6R)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-6-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 175933805
N-[(3S,4R)-4-(2-methylpyrazol-3-yl)-1-[2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidin-3-yl]acetamide
CID 138013074

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)ethyl]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-[1-cyano-2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)ethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide (CID 167522081) is N-[1-cyano-2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)ethyl]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-[1-cyano-2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)ethyl]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-[1-cyano-2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)ethyl]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.N#CC(Cc1cnn2c1CCC2)NC=O.
What is the InChIKey of N-[1-cyano-2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)ethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?
The InChIKey is CLXHICQAAGSMTK-KLXURFKVSA-N. The full InChI is InChI=1S/C11H17F3N2O2.C10H12N4O.C4H10/c1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;11-5-9(12-7-15)4-8-6-13-14-3-1-2-10(8)14;1-4(2)3/h7H,4-6H2,1-3H3,(H,15,18);6-7,9H,1-4H2,(H,12,15);4H,1-3H3/t7-;;/m0../s1.
What are the key properties of N-[1-cyano-2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)ethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?
N-[1-cyano-2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)ethyl]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 528.62 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)ethyl]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 167522081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).