(1R,2S,5S)-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C23H27BrF3N5O3 — CID 167451207

IUPAC(1R,2S,5S)-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-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)c1cncc(Br)c1)C2(C)C
InChIInChI=1S/C23H27BrF3N5O3/c1-21(2,3)17(31-20(35)23(25,26)27)19(34)32-10-13-15(22(13,4)5)16(32)18(33)30-14(7-28)11-6-12(24)9-29-8-11/h6,8-9,13-17H,10H2,1-5H3,(H,30,33)(H,31,35)/t13-,14?,15-,16-,17+/m0/s1
InChIKeyGJUUUVFCAWSUNC-BWNFHQQQSA-N
MW558.40 g/mol
LogP3.10
Rot. Bonds5

About (1R,2S,5S)-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-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-[(5-bromo-3-pyridinyl)-cyanomethyl]-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 167451207) has the molecular formula C23H27BrF3N5O3 and a molecular weight of 558.40 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-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-[(5-bromo-3-pyridinyl)-cyanomethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167451207
Molecular FormulaC23H27BrF3N5O3
Molecular Weight558.40 g/mol
Exact Mass557.12
IUPAC Name(1R,2S,5S)-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-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)c1cncc(Br)c1)C2(C)C
InChIInChI=1S/C23H27BrF3N5O3/c1-21(2,3)17(31-20(35)23(25,26)27)19(34)32-10-13-15(22(13,4)5)16(32)18(33)30-14(7-28)11-6-12(24)9-29-8-11/h6,8-9,13-17H,10H2,1-5H3,(H,30,33)(H,31,35)/t13-,14?,15-,16-,17+/m0/s1
InChIKeyGJUUUVFCAWSUNC-BWNFHQQQSA-N
XLogP3.10
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.40
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2S,5S)-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11351149, Example 90
CID 163283326
WO2021250648, Example 90
CID 162396454
US20240336610, Example 14
CID 167451190
US20240336610, Example 22
CID 167451192
US20240336610, Example 12
CID 167451196
US20240336610, Example 25
CID 167451197
US20240336610, Example 7
CID 172186588
(1R,2S,5S)-N-[(1S,2R)-2-amino-1-(5-fluoro-3-pyridinyl)-2-sulfanylethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 175646724
(2S)-2-[[(1S)-1-[4-(5-bromo-3-pyridinyl)phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide
CID 10217522
(3S)-1-[1-[[2-(5-fluoro-3-pyridinyl)-2-methylpropyl]amino]-2-methyl-1-oxopropan-2-yl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 59108712
4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-(pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide
CID 70990886
(2S)-2-amino-N-[(1S)-1-[4-(5-bromo-3-pyridinyl)phenyl]-2,2,2-trifluoroethyl]-N-(cyanomethyl)-4-methylpentanamide
CID 87345932

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-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-[(5-bromo-3-pyridinyl)-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 167451207) is (1R,2S,5S)-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-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-[(5-bromo-3-pyridinyl)-cyanomethyl]-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-[(5-bromo-3-pyridinyl)-cyanomethyl]-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)c1cncc(Br)c1)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-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 GJUUUVFCAWSUNC-BWNFHQQQSA-N. The full InChI is InChI=1S/C23H27BrF3N5O3/c1-21(2,3)17(31-20(35)23(25,26)27)19(34)32-10-13-15(22(13,4)5)16(32)18(33)30-14(7-28)11-6-12(24)9-29-8-11/h6,8-9,13-17H,10H2,1-5H3,(H,30,33)(H,31,35)/t13-,14?,15-,16-,17+/m0/s1.
What are the key properties of (1R,2S,5S)-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-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-[(5-bromo-3-pyridinyl)-cyanomethyl]-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 558.40 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-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 167451207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).