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

C29H40F3N7O5 — CID 167523208

IUPACN-[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
SMILESCNC(=O)C(F)(F)F.C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC1(C)CCC1.Cn1ccn2ncc(C(C#N)NC=O)c2c1=O
InChIInChI=1S/C16H27NO2.C10H9N5O2.C3H4F3NO/c1-11(19-16(4)6-5-7-16)8-14(18)17-9-12-13(10-17)15(12,2)3;1-14-2-3-15-9(10(14)17)7(5-13-15)8(4-11)12-6-16;1-7-2(8)3(4,5)6/h11-13H,5-10H2,1-4H3;2-3,5-6,8H,1H3,(H,12,16);1H3,(H,7,8)/t11-,12?,13?;;/m1../s1
InChIKeyLBWSDJKXLHBDJR-ZZGUDKRMSA-N
MW623.68 g/mol
LogP2.48
Rot. Bonds7

About 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

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 (PubChem CID 167523208) has the molecular formula C29H40F3N7O5 and a molecular weight of 623.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID167523208
Molecular FormulaC29H40F3N7O5
Molecular Weight623.68 g/mol
Exact Mass623.30
IUPAC NameN-[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
SMILESCNC(=O)C(F)(F)F.C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC1(C)CCC1.Cn1ccn2ncc(C(C#N)NC=O)c2c1=O
InChIInChI=1S/C16H27NO2.C10H9N5O2.C3H4F3NO/c1-11(19-16(4)6-5-7-16)8-14(18)17-9-12-13(10-17)15(12,2)3;1-14-2-3-15-9(10(14)17)7(5-13-15)8(4-11)12-6-16;1-7-2(8)3(4,5)6/h11-13H,5-10H2,1-4H3;2-3,5-6,8H,1H3,(H,12,16);1H3,(H,7,8)/t11-,12?,13?;;/m1../s1
InChIKeyLBWSDJKXLHBDJR-ZZGUDKRMSA-N
XLogP2.48
TPSA150.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.68
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-[cyano-(5-methyl-4-oxopyrazolo[1,5-a]pyrazin-3-yl)methyl]formamide;(3R)-1-[(5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide
CID 167521442
(1R,2S,5S)-N-[1-cyano-3-(5-methyl-4-oxopyrazolo[1,5-a]pyrazin-3-yl)propyl]-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 167521549
(1R,2S,5S)-N-[cyano-(5-methyl-4-oxopyrazolo[1,5-a]pyrazin-3-yl)methyl]-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 167521569
N-[cyano-(5-methyl-4-oxopyrazolo[1,5-a]pyrazin-3-yl)methyl]formamide;N-[2-[(5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclopropyl)-2-oxoethyl]-2,2,2-trifluoroacetamide
CID 167522337
N-[cyano-(5-methyl-4-oxopyrazolo[1,5-a]pyrazin-3-yl)methyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
CID 167522445
N-[cyano-(5-methyl-4-oxopyrazolo[1,5-a]pyrazin-3-yl)methyl]formamide;(3R)-3-(1-methylcyclobutyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
CID 167522612
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-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide
CID 167522865
(1R,2S,5S)-N-[cyano-(5-methyl-4-oxopyrazolo[1,5-a]pyrazin-3-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 175899211
(1R,2S,5S)-N-[cyano-(5-methyl-4-oxopyrazolo[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 175899303

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)C(F)(F)F.C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC1(C)CCC1.Cn1ccn2ncc(C(C#N)NC=O)c2c1=O.
What is the InChIKey of 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?
The InChIKey is LBWSDJKXLHBDJR-ZZGUDKRMSA-N. The full InChI is InChI=1S/C16H27NO2.C10H9N5O2.C3H4F3NO/c1-11(19-16(4)6-5-7-16)8-14(18)17-9-12-13(10-17)15(12,2)3;1-14-2-3-15-9(10(14)17)7(5-13-15)8(4-11)12-6-16;1-7-2(8)3(4,5)6/h11-13H,5-10H2,1-4H3;2-3,5-6,8H,1H3,(H,12,16);1H3,(H,7,8)/t11-,12?,13?;;/m1../s1.
What are the key properties of 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?
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 has a molecular weight of 623.68 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167523208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).