N-[1-(5-chloro-3-pyridinyl)-1-cyanoethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C24H29ClF3N5O3 — CID 167521267

About N-[1-(5-chloro-3-pyridinyl)-1-cyanoethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

N-[1-(5-chloro-3-pyridinyl)-1-cyanoethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167521267) has the molecular formula C24H29ClF3N5O3 and a molecular weight of 527.98 g/mol. Its IUPAC name is N-[1-(5-chloro-3-pyridinyl)-1-cyanoethyl]-3-[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: N-[1-(5-chloro-3-pyridinyl)-1-cyanoethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 167521267
• Molecular Formula: C24H29ClF3N5O3
• Molecular Weight: 527.98 g/mol
• Exact Mass: 527.19
• IUPAC Name: N-[1-(5-chloro-3-pyridinyl)-1-cyanoethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C#N)(NC(=O)C1C2C(CN1C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C)c1cncc(Cl)c1
• InChI: InChI=1S/C24H29ClF3N5O3/c1-21(2,3)17(31-20(36)24(26,27)28)19(35)33-10-14-15(22(14,4)5)16(33)18(34)32-23(6,11-29)12-7-13(25)9-30-8-12/h7-9,14-17H,10H2,1-6H3,(H,31,36)(H,32,34)
• InChIKey: LQMKZCDDZKLRHY-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 115.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.98
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chloro-3-pyridinyl)-1-cyanoethyl]-3-[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 N-[1-(5-chloro-3-pyridinyl)-1-cyanoethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167521267) is N-[1-(5-chloro-3-pyridinyl)-1-cyanoethyl]-3-[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 N-[1-(5-chloro-3-pyridinyl)-1-cyanoethyl]-3-[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 N-[1-(5-chloro-3-pyridinyl)-1-cyanoethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C#N)(NC(=O)C1C2C(CN1C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C)c1cncc(Cl)c1.

What is the InChIKey of N-[1-(5-chloro-3-pyridinyl)-1-cyanoethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is LQMKZCDDZKLRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF3N5O3/c1-21(2,3)17(31-20(36)24(26,27)28)19(35)33-10-14-15(22(14,4)5)16(33)18(34)32-23(6,11-29)12-7-13(25)9-30-8-12/h7-9,14-17H,10H2,1-6H3,(H,31,36)(H,32,34).

What are the key properties of N-[1-(5-chloro-3-pyridinyl)-1-cyanoethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

N-[1-(5-chloro-3-pyridinyl)-1-cyanoethyl]-3-[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 527.98 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(5-chloro-3-pyridinyl)-1-cyanoethyl]-3-[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 167521267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).