(1R,2S,5S)-N-[(3-bromothieno[2,3-c]pyridin-4-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

C25H27BrF3N5O3S — CID 167521249

IUPAC(1R,2S,5S)-N-[(3-bromothieno[2,3-c]pyridin-4-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
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)c1cncc3scc(Br)c13)C2(C)C
InChIInChI=1S/C25H27BrF3N5O3S/c1-23(2,3)19(33-22(37)25(27,28)29)21(36)34-9-12-17(24(12,4)5)18(34)20(35)32-14(6-30)11-7-31-8-15-16(11)13(26)10-38-15/h7-8,10,12,14,17-19H,9H2,1-5H3,(H,32,35)(H,33,37)/t12-,14?,17-,18-,19+/m0/s1
InChIKeyXSATXOJWBIWFKI-UFTKJLKHSA-N
MW614.49 g/mol
LogP4.32
Rot. Bonds5

About (1R,2S,5S)-N-[(3-bromothieno[2,3-c]pyridin-4-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

(1R,2S,5S)-N-[(3-bromothieno[2,3-c]pyridin-4-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 (PubChem CID 167521249) has the molecular formula C25H27BrF3N5O3S and a molecular weight of 614.49 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(3-bromothieno[2,3-c]pyridin-4-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.

Molecular Properties

Compound Name(1R,2S,5S)-N-[(3-bromothieno[2,3-c]pyridin-4-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
PubChem CID167521249
Molecular FormulaC25H27BrF3N5O3S
Molecular Weight614.49 g/mol
Exact Mass613.10
IUPAC Name(1R,2S,5S)-N-[(3-bromothieno[2,3-c]pyridin-4-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
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)c1cncc3scc(Br)c13)C2(C)C
InChIInChI=1S/C25H27BrF3N5O3S/c1-23(2,3)19(33-22(37)25(27,28)29)21(36)34-9-12-17(24(12,4)5)18(34)20(35)32-14(6-30)11-7-31-8-15-16(11)13(26)10-38-15/h7-8,10,12,14,17-19H,9H2,1-5H3,(H,32,35)(H,33,37)/t12-,14?,17-,18-,19+/m0/s1
InChIKeyXSATXOJWBIWFKI-UFTKJLKHSA-N
XLogP4.32
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.49
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,2S,5S)-N-[(3-bromothieno[2,3-c]pyridin-4-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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(3-bromothieno[2,3-c]pyridin-4-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?
The IUPAC name of (1R,2S,5S)-N-[(3-bromothieno[2,3-c]pyridin-4-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 167521249) is (1R,2S,5S)-N-[(3-bromothieno[2,3-c]pyridin-4-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.
What is the SMILES notation for (1R,2S,5S)-N-[(3-bromothieno[2,3-c]pyridin-4-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?
The canonical SMILES for (1R,2S,5S)-N-[(3-bromothieno[2,3-c]pyridin-4-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 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)c1cncc3scc(Br)c13)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[(3-bromothieno[2,3-c]pyridin-4-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?
The InChIKey is XSATXOJWBIWFKI-UFTKJLKHSA-N. The full InChI is InChI=1S/C25H27BrF3N5O3S/c1-23(2,3)19(33-22(37)25(27,28)29)21(36)34-9-12-17(24(12,4)5)18(34)20(35)32-14(6-30)11-7-31-8-15-16(11)13(26)10-38-15/h7-8,10,12,14,17-19H,9H2,1-5H3,(H,32,35)(H,33,37)/t12-,14?,17-,18-,19+/m0/s1.
What are the key properties of (1R,2S,5S)-N-[(3-bromothieno[2,3-c]pyridin-4-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?
(1R,2S,5S)-N-[(3-bromothieno[2,3-c]pyridin-4-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 has a molecular weight of 614.49 g/mol, XLogP of 4.32, 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-[(3-bromothieno[2,3-c]pyridin-4-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 is sourced from PubChem (CID 167521249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).