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

C27H36BrF3N6O4 — CID 167521577

IUPACN-[(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
SMILESC[C@H](CC(=O)N1CC2[C@@H](C1)C2(C)C)OC(C)(C)C.N#CC(NC=O)c1cnn2cccc(Br)c12.NC(=O)C(F)(F)F
InChIInChI=1S/C15H27NO2.C10H7BrN4O.C2H2F3NO/c1-10(18-14(2,3)4)7-13(17)16-8-11-12(9-16)15(11,5)6;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,7-9H2,1-6H3;1-3,5-6,9H,(H,13,16);(H2,6,7)/t10-,11-,12?;;/m1../s1
InChIKeyXGPOSLNGGCEWSH-GGBVBYJKSA-N
MW645.52 g/mol
LogP4.14
Rot. Bonds6

About 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

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 (PubChem CID 167521577) has the molecular formula C27H36BrF3N6O4 and a molecular weight of 645.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID167521577
Molecular FormulaC27H36BrF3N6O4
Molecular Weight645.52 g/mol
Exact Mass644.19
IUPAC NameN-[(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
SMILESC[C@H](CC(=O)N1CC2[C@@H](C1)C2(C)C)OC(C)(C)C.N#CC(NC=O)c1cnn2cccc(Br)c12.NC(=O)C(F)(F)F
InChIInChI=1S/C15H27NO2.C10H7BrN4O.C2H2F3NO/c1-10(18-14(2,3)4)7-13(17)16-8-11-12(9-16)15(11,5)6;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,7-9H2,1-6H3;1-3,5-6,9H,(H,13,16);(H2,6,7)/t10-,11-,12?;;/m1../s1
InChIKeyXGPOSLNGGCEWSH-GGBVBYJKSA-N
XLogP4.14
TPSA142.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.52
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](CC(=O)N1CC2[C@@H](C1)C2(C)C)OC(C)(C)C.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-[(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?
The InChIKey is XGPOSLNGGCEWSH-GGBVBYJKSA-N. The full InChI is InChI=1S/C15H27NO2.C10H7BrN4O.C2H2F3NO/c1-10(18-14(2,3)4)7-13(17)16-8-11-12(9-16)15(11,5)6;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,7-9H2,1-6H3;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-[(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?
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 has a molecular weight of 645.52 g/mol, XLogP of 4.14, 6 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-[(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 is sourced from PubChem (CID 167521577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).