(1R,2S,5S)-N-[cyano(pyrazolo[1,5-b]pyridazin-6-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

C24H28F3N7O3 — CID 169193289

IUPAC(1R,2S,5S)-N-[cyano(pyrazolo[1,5-b]pyridazin-6-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
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1ccc3ccnn3n1)C2(C)C
InChIInChI=1S/C24H28F3N7O3/c1-22(2,3)18(31-21(37)24(25,26)27)20(36)33-11-13-16(23(13,4)5)17(33)19(35)30-15(10-28)14-7-6-12-8-9-29-34(12)32-14/h6-9,13,15-18H,11H2,1-5H3,(H,30,35)(H,31,37)/t13-,15?,16-,17-,18+/m0/s1
InChIKeyMPVMTVMRDRIWGD-CBBMXRKUSA-N
MW519.53 g/mol
LogP1.99
Rot. Bonds5

About (1R,2S,5S)-N-[cyano(pyrazolo[1,5-b]pyridazin-6-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

(1R,2S,5S)-N-[cyano(pyrazolo[1,5-b]pyridazin-6-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 (PubChem CID 169193289) has the molecular formula C24H28F3N7O3 and a molecular weight of 519.53 g/mol. Its IUPAC name is (1R,2S,5S)-N-[cyano(pyrazolo[1,5-b]pyridazin-6-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.

Molecular Properties

Compound Name(1R,2S,5S)-N-[cyano(pyrazolo[1,5-b]pyridazin-6-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
PubChem CID169193289
Molecular FormulaC24H28F3N7O3
Molecular Weight519.53 g/mol
Exact Mass519.22
IUPAC Name(1R,2S,5S)-N-[cyano(pyrazolo[1,5-b]pyridazin-6-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
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1ccc3ccnn3n1)C2(C)C
InChIInChI=1S/C24H28F3N7O3/c1-22(2,3)18(31-21(37)24(25,26)27)20(36)33-11-13-16(23(13,4)5)17(33)19(35)30-15(10-28)14-7-6-12-8-9-29-34(12)32-14/h6-9,13,15-18H,11H2,1-5H3,(H,30,35)(H,31,37)/t13-,15?,16-,17-,18+/m0/s1
InChIKeyMPVMTVMRDRIWGD-CBBMXRKUSA-N
XLogP1.99
TPSA132.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.53
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,2S,5S)-N-[cyano(pyrazolo[1,5-b]pyridazin-6-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 with MolForge

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Related Compounds

(1S,2S)-N-[1-cyano-4-[4-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]butyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide
CID 167521365
N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521433
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
(1R,2S,5S)-N-[cyano-(1-methylpyrrolo[3,2-c]pyridin-7-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 167521656
N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane
CID 167521775
N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methanamine
CID 167521842
N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521843
(1R,2S,5S)-N-[(4-chloropyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521883
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
N-[cyano-(4-prop-1-ynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methanamine
CID 167521991
(2S)-N-[cinnolin-5-yl(cyano)methyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane
CID 167522021
(1R,2S,5S)-N-[cyano-(1-methylpyrazolo[4,3-c]pyridin-7-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 167522044

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[cyano(pyrazolo[1,5-b]pyridazin-6-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?
The IUPAC name of (1R,2S,5S)-N-[cyano(pyrazolo[1,5-b]pyridazin-6-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 169193289) is (1R,2S,5S)-N-[cyano(pyrazolo[1,5-b]pyridazin-6-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.
What is the SMILES notation for (1R,2S,5S)-N-[cyano(pyrazolo[1,5-b]pyridazin-6-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?
The canonical SMILES for (1R,2S,5S)-N-[cyano(pyrazolo[1,5-b]pyridazin-6-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 is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1ccc3ccnn3n1)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[cyano(pyrazolo[1,5-b]pyridazin-6-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?
The InChIKey is MPVMTVMRDRIWGD-CBBMXRKUSA-N. The full InChI is InChI=1S/C24H28F3N7O3/c1-22(2,3)18(31-21(37)24(25,26)27)20(36)33-11-13-16(23(13,4)5)17(33)19(35)30-15(10-28)14-7-6-12-8-9-29-34(12)32-14/h6-9,13,15-18H,11H2,1-5H3,(H,30,35)(H,31,37)/t13-,15?,16-,17-,18+/m0/s1.
What are the key properties of (1R,2S,5S)-N-[cyano(pyrazolo[1,5-b]pyridazin-6-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?
(1R,2S,5S)-N-[cyano(pyrazolo[1,5-b]pyridazin-6-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 has a molecular weight of 519.53 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[cyano(pyrazolo[1,5-b]pyridazin-6-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 is sourced from PubChem (CID 169193289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).