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

C25H30F3N7O4 — CID 167522337

IUPACN-[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
SMILESCC1(C(NC(=O)C(F)(F)F)C(=O)N2CC3[C@@H](C2)C3(C)C)CC1.Cn1ccn2ncc(C(C#N)NC=O)c2c1=O
InChIInChI=1S/C15H21F3N2O2.C10H9N5O2/c1-13(2)8-6-20(7-9(8)13)11(21)10(14(3)4-5-14)19-12(22)15(16,17)18;1-14-2-3-15-9(10(14)17)7(5-13-15)8(4-11)12-6-16/h8-10H,4-7H2,1-3H3,(H,19,22);2-3,5-6,8H,1H3,(H,12,16)/t8-,9?,10?;/m1./s1
InChIKeyPTXFNRGTTLIGMK-PCGKGCSSSA-N
MW549.55 g/mol
LogP1.29
Rot. Bonds6

About 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

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 (PubChem CID 167522337) has the molecular formula C25H30F3N7O4 and a molecular weight of 549.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID167522337
Molecular FormulaC25H30F3N7O4
Molecular Weight549.55 g/mol
Exact Mass549.23
IUPAC NameN-[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
SMILESCC1(C(NC(=O)C(F)(F)F)C(=O)N2CC3[C@@H](C2)C3(C)C)CC1.Cn1ccn2ncc(C(C#N)NC=O)c2c1=O
InChIInChI=1S/C15H21F3N2O2.C10H9N5O2/c1-13(2)8-6-20(7-9(8)13)11(21)10(14(3)4-5-14)19-12(22)15(16,17)18;1-14-2-3-15-9(10(14)17)7(5-13-15)8(4-11)12-6-16/h8-10H,4-7H2,1-3H3,(H,19,22);2-3,5-6,8H,1H3,(H,12,16)/t8-,9?,10?;/m1./s1
InChIKeyPTXFNRGTTLIGMK-PCGKGCSSSA-N
XLogP1.29
TPSA141.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.55
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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;N-[2-[(5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclopropyl)-2-oxoethyl]-2,2,2-trifluoroacetamide 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-(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-(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
(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
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
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C(NC(=O)C(F)(F)F)C(=O)N2CC3[C@@H](C2)C3(C)C)CC1.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;N-[2-[(5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclopropyl)-2-oxoethyl]-2,2,2-trifluoroacetamide?
The InChIKey is PTXFNRGTTLIGMK-PCGKGCSSSA-N. The full InChI is InChI=1S/C15H21F3N2O2.C10H9N5O2/c1-13(2)8-6-20(7-9(8)13)11(21)10(14(3)4-5-14)19-12(22)15(16,17)18;1-14-2-3-15-9(10(14)17)7(5-13-15)8(4-11)12-6-16/h8-10H,4-7H2,1-3H3,(H,19,22);2-3,5-6,8H,1H3,(H,12,16)/t8-,9?,10?;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 549.55 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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;N-[2-[(5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclopropyl)-2-oxoethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 167522337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).