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

C25H39F3N6O3 — CID 167522177

IUPACN-[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
SMILESCC(C)C.C[C@H]1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C.Cc1c(C(C#N)NC=O)cnn1C1CC1
InChIInChI=1S/C11H17F3N2O2.C10H12N4O.C4H10/c1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-7-9(10(4-11)12-6-15)5-13-14(7)8-2-3-8;1-4(2)3/h7H,4-6H2,1-3H3,(H,15,18);5-6,8,10H,2-3H2,1H3,(H,12,15);4H,1-3H3/t7-;;/m0../s1
InChIKeyIIXLVTFXVULPKC-KLXURFKVSA-N
MW528.62 g/mol
LogP3.67
Rot. Bonds6

About 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

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 (PubChem CID 167522177) has the molecular formula C25H39F3N6O3 and a molecular weight of 528.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID167522177
Molecular FormulaC25H39F3N6O3
Molecular Weight528.62 g/mol
Exact Mass528.30
IUPAC NameN-[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
SMILESCC(C)C.C[C@H]1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C.Cc1c(C(C#N)NC=O)cnn1C1CC1
InChIInChI=1S/C11H17F3N2O2.C10H12N4O.C4H10/c1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-7-9(10(4-11)12-6-15)5-13-14(7)8-2-3-8;1-4(2)3/h7H,4-6H2,1-3H3,(H,15,18);5-6,8,10H,2-3H2,1H3,(H,12,15);4H,1-3H3/t7-;;/m0../s1
InChIKeyIIXLVTFXVULPKC-KLXURFKVSA-N
XLogP3.67
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 ≤ 53.67
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

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-[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
(2S,5R)-N-[cyano-(1-cyclopropyl-5-methylpyrazol-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-1,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167522634
(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-[cyano-(1-cyclopropyl-5-methylpyrazol-4-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 175899355
N-[(3R,4S)-4-cyclopropyl-1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide
CID 72880673
N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78924247
N-{(3R*,4S*)-4-cyclopropyl-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-pyrrolidinyl}-3,3,3-trifluoropropanamide
CID 133114651

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C.C[C@H]1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C.Cc1c(C(C#N)NC=O)cnn1C1CC1.
What is the InChIKey of 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?
The InChIKey is IIXLVTFXVULPKC-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;1-7-9(10(4-11)12-6-15)5-13-14(7)8-2-3-8;1-4(2)3/h7H,4-6H2,1-3H3,(H,15,18);5-6,8,10H,2-3H2,1H3,(H,12,15);4H,1-3H3/t7-;;/m0../s1.
What are the key properties of 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?
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 has a molecular weight of 528.62 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167522177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).