(1R,2S,5S)-N-(cyanomethyl)-3-[(2S)-3,3-dimethyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C21H27F3N6O2 — CID 167522820

IUPAC(1R,2S,5S)-N-(cyanomethyl)-3-[(2S)-3,3-dimethyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](Nc1ccc(C(F)(F)F)nn1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NCC#N)C2(C)C
InChIInChI=1S/C21H27F3N6O2/c1-19(2,3)16(27-13-7-6-12(28-29-13)21(22,23)24)18(32)30-10-11-14(20(11,4)5)15(30)17(31)26-9-8-25/h6-7,11,14-16H,9-10H2,1-5H3,(H,26,31)(H,27,29)/t11-,14-,15-,16+/m0/s1
InChIKeyLFGFIQIXBROHRN-VCOSZWKGSA-N
MW452.48 g/mol
LogP2.44
Rot. Bonds5

About (1R,2S,5S)-N-(cyanomethyl)-3-[(2S)-3,3-dimethyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-(cyanomethyl)-3-[(2S)-3,3-dimethyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167522820) has the molecular formula C21H27F3N6O2 and a molecular weight of 452.48 g/mol. Its IUPAC name is (1R,2S,5S)-N-(cyanomethyl)-3-[(2S)-3,3-dimethyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-(cyanomethyl)-3-[(2S)-3,3-dimethyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167522820
Molecular FormulaC21H27F3N6O2
Molecular Weight452.48 g/mol
Exact Mass452.21
IUPAC Name(1R,2S,5S)-N-(cyanomethyl)-3-[(2S)-3,3-dimethyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](Nc1ccc(C(F)(F)F)nn1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NCC#N)C2(C)C
InChIInChI=1S/C21H27F3N6O2/c1-19(2,3)16(27-13-7-6-12(28-29-13)21(22,23)24)18(32)30-10-11-14(20(11,4)5)15(30)17(31)26-9-8-25/h6-7,11,14-16H,9-10H2,1-5H3,(H,26,31)(H,27,29)/t11-,14-,15-,16+/m0/s1
InChIKeyLFGFIQIXBROHRN-VCOSZWKGSA-N
XLogP2.44
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,5S)-N-(cyanomethyl)-3-[(2S)-3,3-dimethyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

6-[4-(3,3,3-TRIFLUORO-2-METHYL-2-TRIFLUOROMETHYLPROPIONYL)PIPERAZIN-1-YL]PYRIDAZINE-3-CARBOXYLIC Acid (2-CYCLOPROPYLETHYL)AMIDE
CID 11442719
N-(dicyclopropylmethyl)-2-[[1-(6-methylpyridazin-3-yl)piperidin-3-yl]amino]acetamide
CID 53625118
N-(2-cyclopropylethyl)-6-[4-[(Z)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 71521268
4-cyano-N-[(3R*,4S*)-4-cyclopropyl-1-(6-methyl-3-pyridazinyl)-3-pyrrolidinyl]tetrahydro-2H-pyran-4-carboxamide
CID 72851797
(3S)-3-[[6-(trifluoromethyl)pyridazin-3-yl]amino]piperidin-2-one
CID 97078638
6-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]pyridazine-3-carbonitrile
CID 10150417
N2-methyl-N-{(3aR,4S,6aS)-2-[6-(trifluoromethyl)pyridazin-3-yl]octahydrocyclopenta[c]pyrrol-4-yl}-L-leucinamide
CID 66997413
(2S)-2-[[(3aR,4S,6aS)-2-[6-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N,4-dimethylpentanamide
CID 66997414
6-[4-[[2-(3,3-Difluoropyrrolidin-1-yl)-2-oxoethyl]amino]piperidin-1-yl]pyridazine-3-carbonitrile
CID 67000629
6-[4-(4,4,4-TRIFLUOROBUT-2-ENOYL)PIPERAZIN-1-YL]PYRIDAZINE-3-CARBOXYLIC Acid (2-CYCLOPROPYLETHYL)AMIDE
CID 67012040
(1R,4S,6R)-1-tert-butyl-4-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 68624726
6-[4-(1-TRIFLUOROMETHYLCYCLOPROPANECARBONYL)PIPERAZIN-1-YL]-PYRIDAZINE-3-CARBOXYLIC Acid (3-METHYLBUTYL)AMIDE
CID 86597223

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-(cyanomethyl)-3-[(2S)-3,3-dimethyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-(cyanomethyl)-3-[(2S)-3,3-dimethyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167522820) is (1R,2S,5S)-N-(cyanomethyl)-3-[(2S)-3,3-dimethyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-(cyanomethyl)-3-[(2S)-3,3-dimethyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-(cyanomethyl)-3-[(2S)-3,3-dimethyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)[C@H](Nc1ccc(C(F)(F)F)nn1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NCC#N)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-(cyanomethyl)-3-[(2S)-3,3-dimethyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is LFGFIQIXBROHRN-VCOSZWKGSA-N. The full InChI is InChI=1S/C21H27F3N6O2/c1-19(2,3)16(27-13-7-6-12(28-29-13)21(22,23)24)18(32)30-10-11-14(20(11,4)5)15(30)17(31)26-9-8-25/h6-7,11,14-16H,9-10H2,1-5H3,(H,26,31)(H,27,29)/t11-,14-,15-,16+/m0/s1.
What are the key properties of (1R,2S,5S)-N-(cyanomethyl)-3-[(2S)-3,3-dimethyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-(cyanomethyl)-3-[(2S)-3,3-dimethyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 452.48 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-(cyanomethyl)-3-[(2S)-3,3-dimethyl-2-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167522820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).