N-(2-cyano-6,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl)formamide;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide

C26H33F3N6O4 — CID 167521380

IUPACN-(2-cyano-6,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl)formamide;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
SMILESCO[C@H](C)CC(=O)N1CC(C)C(C)(C)C1.N#CC1(NC=O)Cc2cncc3cncc1c23.NC(=O)C(F)(F)F
InChIInChI=1S/C12H8N4O.C12H23NO2.C2H2F3NO/c13-6-12(16-7-17)1-8-2-14-3-9-4-15-5-10(12)11(8)9;1-9-7-13(8-12(9,3)4)11(14)6-10(2)15-5;3-2(4,5)1(6)7/h2-5,7H,1H2,(H,16,17);9-10H,6-8H2,1-5H3;(H2,6,7)/t;9?,10-;/m.1./s1
InChIKeyNWCKSHNJZDXYBV-MUXCAIEMSA-N
MW550.58 g/mol
LogP2.60
Rot. Bonds5

About N-(2-cyano-6,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl)formamide;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide

N-(2-cyano-6,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl)formamide;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide (PubChem CID 167521380) has the molecular formula C26H33F3N6O4 and a molecular weight of 550.58 g/mol. Its IUPAC name is N-(2-cyano-6,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl)formamide;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(2-cyano-6,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl)formamide;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
PubChem CID167521380
Molecular FormulaC26H33F3N6O4
Molecular Weight550.58 g/mol
Exact Mass550.25
IUPAC NameN-(2-cyano-6,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl)formamide;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
SMILESCO[C@H](C)CC(=O)N1CC(C)C(C)(C)C1.N#CC1(NC=O)Cc2cncc3cncc1c23.NC(=O)C(F)(F)F
InChIInChI=1S/C12H8N4O.C12H23NO2.C2H2F3NO/c13-6-12(16-7-17)1-8-2-14-3-9-4-15-5-10(12)11(8)9;1-9-7-13(8-12(9,3)4)11(14)6-10(2)15-5;3-2(4,5)1(6)7/h2-5,7H,1H2,(H,16,17);9-10H,6-8H2,1-5H3;(H2,6,7)/t;9?,10-;/m.1./s1
InChIKeyNWCKSHNJZDXYBV-MUXCAIEMSA-N
XLogP2.60
TPSA151.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.58
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(2-cyano-6,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl)formamide;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide with MolForge

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Related Compounds

6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene;(3R)-1-[(5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxybutan-1-one;formamide;phosphanylformonitrile;2,2,2-trifluoroacetamide
CID 167521254
N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)formamide;ethane;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
CID 167521315
(1R,2S,5S)-N-(2-cyano-6,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl)-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167522387
(1R,2S,5S)-N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-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 167522474
N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;2,2,2-trifluoroacetamide
CID 167523045
(1R,2S,5S)-N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 175899306
N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;formaldehyde
CID 167522318

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-6,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl)formamide;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide?
The IUPAC name of N-(2-cyano-6,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl)formamide;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide (CID 167521380) is N-(2-cyano-6,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl)formamide;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(2-cyano-6,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl)formamide;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide?
The canonical SMILES for N-(2-cyano-6,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl)formamide;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide is CO[C@H](C)CC(=O)N1CC(C)C(C)(C)C1.N#CC1(NC=O)Cc2cncc3cncc1c23.NC(=O)C(F)(F)F.
What is the InChIKey of N-(2-cyano-6,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl)formamide;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide?
The InChIKey is NWCKSHNJZDXYBV-MUXCAIEMSA-N. The full InChI is InChI=1S/C12H8N4O.C12H23NO2.C2H2F3NO/c13-6-12(16-7-17)1-8-2-14-3-9-4-15-5-10(12)11(8)9;1-9-7-13(8-12(9,3)4)11(14)6-10(2)15-5;3-2(4,5)1(6)7/h2-5,7H,1H2,(H,16,17);9-10H,6-8H2,1-5H3;(H2,6,7)/t;9?,10-;/m.1./s1.
What are the key properties of N-(2-cyano-6,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl)formamide;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide?
N-(2-cyano-6,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl)formamide;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide has a molecular weight of 550.58 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-6,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl)formamide;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167521380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).