N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide

C27H34BrF3N6O4 — CID 167521498

IUPACN-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide
SMILESC[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC1(C)CC1.N#CC(NC=O)c1cnn2cccc(Br)c12.NC(=O)C(F)(F)F
InChIInChI=1S/C15H25NO2.C10H7BrN4O.C2H2F3NO/c1-10(18-15(4)5-6-15)7-13(17)16-8-11-12(9-16)14(11,2)3;11-8-2-1-3-15-10(8)7(5-14-15)9(4-12)13-6-16;3-2(4,5)1(6)7/h10-12H,5-9H2,1-4H3;1-3,5-6,9H,(H,13,16);(H2,6,7)/t10-,11?,12?;;/m1../s1
InChIKeyADWIQVBZIFVZOZ-DDSAHXNVSA-N
MW643.51 g/mol
LogP3.89
Rot. Bonds7

About N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide

N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide (PubChem CID 167521498) has the molecular formula C27H34BrF3N6O4 and a molecular weight of 643.51 g/mol. Its IUPAC name is N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide
PubChem CID167521498
Molecular FormulaC27H34BrF3N6O4
Molecular Weight643.51 g/mol
Exact Mass642.18
IUPAC NameN-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide
SMILESC[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC1(C)CC1.N#CC(NC=O)c1cnn2cccc(Br)c12.NC(=O)C(F)(F)F
InChIInChI=1S/C15H25NO2.C10H7BrN4O.C2H2F3NO/c1-10(18-15(4)5-6-15)7-13(17)16-8-11-12(9-16)14(11,2)3;11-8-2-1-3-15-10(8)7(5-14-15)9(4-12)13-6-16;3-2(4,5)1(6)7/h10-12H,5-9H2,1-4H3;1-3,5-6,9H,(H,13,16);(H2,6,7)/t10-,11?,12?;;/m1../s1
InChIKeyADWIQVBZIFVZOZ-DDSAHXNVSA-N
XLogP3.89
TPSA142.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.51
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide with MolForge

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Related Compounds

(3S,6aR)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-2-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 167521235
N-[cyano-(6-cyano-4-methylpyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;(3R)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide
CID 167521415
(1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(2S,3R)-3-cyclopropyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521484
N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;(3R)-1-[(5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-[(2-methylpropan-2-yl)oxy]butan-1-one;2,2,2-trifluoroacetamide
CID 167521577
N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-6,6-dimethyl-3-[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521628
N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
CID 167521681
(1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(4S,5R)-5-cyclopropyloxy-5-methyl-2-(trifluoromethyl)-1,4-dihydroimidazole-4-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521780
(1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-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 167521805
N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521910
(1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]pent-4-ynoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521921
N-[(4-bromo-6-methylpyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
CID 167521973
N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521984

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide?
The IUPAC name of N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]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 167521498) is N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide is C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC1(C)CC1.N#CC(NC=O)c1cnn2cccc(Br)c12.NC(=O)C(F)(F)F.
What is the InChIKey of N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide?
The InChIKey is ADWIQVBZIFVZOZ-DDSAHXNVSA-N. The full InChI is InChI=1S/C15H25NO2.C10H7BrN4O.C2H2F3NO/c1-10(18-15(4)5-6-15)7-13(17)16-8-11-12(9-16)14(11,2)3;11-8-2-1-3-15-10(8)7(5-14-15)9(4-12)13-6-16;3-2(4,5)1(6)7/h10-12H,5-9H2,1-4H3;1-3,5-6,9H,(H,13,16);(H2,6,7)/t10-,11?,12?;;/m1../s1.
What are the key properties of N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide?
N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide has a molecular weight of 643.51 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167521498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).