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

C28H40F3N7O5 — CID 167522612

IUPACN-[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
SMILESCC1CN(C(=O)C[C@@H](C)OC2(C)CCC2)CC1(C)C.Cn1ccn2ncc(C(C#N)NC=O)c2c1=O.NC(=O)C(F)(F)F
InChIInChI=1S/C16H29NO2.C10H9N5O2.C2H2F3NO/c1-12-10-17(11-15(12,3)4)14(18)9-13(2)19-16(5)7-6-8-16;1-14-2-3-15-9(10(14)17)7(5-13-15)8(4-11)12-6-16;3-2(4,5)1(6)7/h12-13H,6-11H2,1-5H3;2-3,5-6,8H,1H3,(H,12,16);(H2,6,7)/t12?,13-;;/m1../s1
InChIKeyUPGVVQJVOQQRCX-VCNBZBSISA-N
MW611.67 g/mol
LogP2.61
Rot. Bonds7

About 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

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 (PubChem CID 167522612) has the molecular formula C28H40F3N7O5 and a molecular weight of 611.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID167522612
Molecular FormulaC28H40F3N7O5
Molecular Weight611.67 g/mol
Exact Mass611.30
IUPAC NameN-[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
SMILESCC1CN(C(=O)C[C@@H](C)OC2(C)CCC2)CC1(C)C.Cn1ccn2ncc(C(C#N)NC=O)c2c1=O.NC(=O)C(F)(F)F
InChIInChI=1S/C16H29NO2.C10H9N5O2.C2H2F3NO/c1-12-10-17(11-15(12,3)4)14(18)9-13(2)19-16(5)7-6-8-16;1-14-2-3-15-9(10(14)17)7(5-13-15)8(4-11)12-6-16;3-2(4,5)1(6)7/h12-13H,6-11H2,1-5H3;2-3,5-6,8H,1H3,(H,12,16);(H2,6,7)/t12?,13-;;/m1../s1
InChIKeyUPGVVQJVOQQRCX-VCNBZBSISA-N
XLogP2.61
TPSA164.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.67
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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)-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CN(C(=O)C[C@@H](C)OC2(C)CCC2)CC1(C)C.Cn1ccn2ncc(C(C#N)NC=O)c2c1=O.NC(=O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is UPGVVQJVOQQRCX-VCNBZBSISA-N. The full InChI is InChI=1S/C16H29NO2.C10H9N5O2.C2H2F3NO/c1-12-10-17(11-15(12,3)4)14(18)9-13(2)19-16(5)7-6-8-16;1-14-2-3-15-9(10(14)17)7(5-13-15)8(4-11)12-6-16;3-2(4,5)1(6)7/h12-13H,6-11H2,1-5H3;2-3,5-6,8H,1H3,(H,12,16);(H2,6,7)/t12?,13-;;/m1../s1.
What are the key properties of 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?
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 has a molecular weight of 611.67 g/mol, XLogP of 2.61, 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)-3-(1-methylcyclobutyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167522612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).