(1R,3S,5R)-2-[2-[3-acetyl-7-[S-methyl-N-(2,2,2-trifluoroacetyl)sulfinimidoyl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C27H26BrF3N6O4S — CID 142420777

About (1R,3S,5R)-2-[2-[3-acetyl-7-[S-methyl-N-(2,2,2-trifluoroacetyl)sulfinimidoyl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-7-[S-methyl-N-(2,2,2-trifluoroacetyl)sulfinimidoyl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 142420777) has the molecular formula C27H26BrF3N6O4S and a molecular weight of 667.51 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-7-[S-methyl-N-(2,2,2-trifluoroacetyl)sulfinimidoyl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5R)-2-[2-[3-acetyl-7-[S-methyl-N-(2,2,2-trifluoroacetyl)sulfinimidoyl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 142420777
• Molecular Formula: C27H26BrF3N6O4S
• Molecular Weight: 667.51 g/mol
• Exact Mass: 666.09
• IUPAC Name: (1R,3S,5R)-2-[2-[3-acetyl-7-[S-methyl-N-(2,2,2-trifluoroacetyl)sulfinimidoyl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2c(/S(C)=N/C(=O)C(F)(F)F)cccc12
• InChI: InChI=1S/C27H26BrF3N6O4S/c1-13-8-9-19(28)32-23(13)33-24(40)16-10-26(3)11-18(26)37(16)20(39)12-36-22-15(21(34-36)14(2)38)6-5-7-17(22)42(4)35-25(41)27(29,30)31/h5-9,16,18H,10-12H2,1-4H3,(H,32,33,40)/t16-,18+,26-,42?/m0/s1
• InChIKey: BNAZULXLJAEYGJ-UJFFWINMSA-N
• XLogP: 4.60
• TPSA: 126.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.51
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-7-[S-methyl-N-(2,2,2-trifluoroacetyl)sulfinimidoyl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-7-[S-methyl-N-(2,2,2-trifluoroacetyl)sulfinimidoyl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 142420777) is (1R,3S,5R)-2-[2-[3-acetyl-7-[S-methyl-N-(2,2,2-trifluoroacetyl)sulfinimidoyl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-7-[S-methyl-N-(2,2,2-trifluoroacetyl)sulfinimidoyl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-7-[S-methyl-N-(2,2,2-trifluoroacetyl)sulfinimidoyl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2c(/S(C)=N/C(=O)C(F)(F)F)cccc12.

What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-7-[S-methyl-N-(2,2,2-trifluoroacetyl)sulfinimidoyl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is BNAZULXLJAEYGJ-UJFFWINMSA-N. The full InChI is InChI=1S/C27H26BrF3N6O4S/c1-13-8-9-19(28)32-23(13)33-24(40)16-10-26(3)11-18(26)37(16)20(39)12-36-22-15(21(34-36)14(2)38)6-5-7-17(22)42(4)35-25(41)27(29,30)31/h5-9,16,18H,10-12H2,1-4H3,(H,32,33,40)/t16-,18+,26-,42?/m0/s1.

What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-7-[S-methyl-N-(2,2,2-trifluoroacetyl)sulfinimidoyl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(1R,3S,5R)-2-[2-[3-acetyl-7-[S-methyl-N-(2,2,2-trifluoroacetyl)sulfinimidoyl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 667.51 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R)-2-[2-[3-acetyl-7-[S-methyl-N-(2,2,2-trifluoroacetyl)sulfinimidoyl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 142420777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).