(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;(1S,5S,6S)-3-amino-5-[5-[(Z)-2-[5-(2-cyclopropylethynyl)-2-pyridinyl]-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide

C49H47BrF4N8O2S2 — CID 161440066

About (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;(1S,5S,6S)-3-amino-5-[5-[(Z)-2-[5-(2-cyclopropylethynyl)-2-pyridinyl]-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide

(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;(1S,5S,6S)-3-amino-5-[5-[(Z)-2-[5-(2-cyclopropylethynyl)-2-pyridinyl]-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (PubChem CID 161440066) has the molecular formula C49H47BrF4N8O2S2 and a molecular weight of 1000.00 g/mol. Its IUPAC name is (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;(1S,5S,6S)-3-amino-5-[5-[(Z)-2-[5-(2-cyclopropylethynyl)-2-pyridinyl]-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide.

Molecular Properties

• Compound Name: (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;(1S,5S,6S)-3-amino-5-[5-[(Z)-2-[5-(2-cyclopropylethynyl)-2-pyridinyl]-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
• PubChem CID: 161440066
• Molecular Formula: C49H47BrF4N8O2S2
• Molecular Weight: 1000.00 g/mol
• Exact Mass: 998.24
• IUPAC Name: (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;(1S,5S,6S)-3-amino-5-[5-[(Z)-2-[5-(2-cyclopropylethynyl)-2-pyridinyl]-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
• SMILES: CN(C)C(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3ccc(Br)cn3)ccc1F)N=C(N)S2.CN(C)C(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3ccc(C#CC4CC4)cn3)ccc1F)N=C(N)S2
• InChI: InChI=1S/C27H26F2N4OS.C22H21BrF2N4OS/c1-26(23-14-27(23,24(34)33(2)3)35-25(30)32-26)19-12-18(8-10-20(19)28)13-21(29)22-11-9-17(15-31-22)7-6-16-4-5-16;1-21(18-10-22(18,19(30)29(2)3)31-20(26)28-21)14-8-12(4-6-15(14)24)9-16(25)17-7-5-13(23)11-27-17/h8-13,15-16,23H,4-5,14H2,1-3H3,(H2,30,32);4-9,11,18H,10H2,1-3H3,(H2,26,28)/b21-13-;16-9-/t23-,26+,27-;18-,21+,22-/m00/s1
• InChIKey: VZDOZMLUUBYJKD-GCSHGJFJSA-N
• XLogP: 9.15
• TPSA: 143.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1000.00
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;(1S,5S,6S)-3-amino-5-[5-[(Z)-2-[5-(2-cyclopropylethynyl)-2-pyridinyl]-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?

The IUPAC name of (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;(1S,5S,6S)-3-amino-5-[5-[(Z)-2-[5-(2-cyclopropylethynyl)-2-pyridinyl]-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (CID 161440066) is (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;(1S,5S,6S)-3-amino-5-[5-[(Z)-2-[5-(2-cyclopropylethynyl)-2-pyridinyl]-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide.

What is the SMILES notation for (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;(1S,5S,6S)-3-amino-5-[5-[(Z)-2-[5-(2-cyclopropylethynyl)-2-pyridinyl]-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?

The canonical SMILES for (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;(1S,5S,6S)-3-amino-5-[5-[(Z)-2-[5-(2-cyclopropylethynyl)-2-pyridinyl]-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide is CN(C)C(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3ccc(Br)cn3)ccc1F)N=C(N)S2.CN(C)C(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3ccc(C#CC4CC4)cn3)ccc1F)N=C(N)S2.

What is the InChIKey of (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;(1S,5S,6S)-3-amino-5-[5-[(Z)-2-[5-(2-cyclopropylethynyl)-2-pyridinyl]-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?

The InChIKey is VZDOZMLUUBYJKD-GCSHGJFJSA-N. The full InChI is InChI=1S/C27H26F2N4OS.C22H21BrF2N4OS/c1-26(23-14-27(23,24(34)33(2)3)35-25(30)32-26)19-12-18(8-10-20(19)28)13-21(29)22-11-9-17(15-31-22)7-6-16-4-5-16;1-21(18-10-22(18,19(30)29(2)3)31-20(26)28-21)14-8-12(4-6-15(14)24)9-16(25)17-7-5-13(23)11-27-17/h8-13,15-16,23H,4-5,14H2,1-3H3,(H2,30,32);4-9,11,18H,10H2,1-3H3,(H2,26,28)/b21-13-;16-9-/t23-,26+,27-;18-,21+,22-/m00/s1.

What are the key properties of (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;(1S,5S,6S)-3-amino-5-[5-[(Z)-2-[5-(2-cyclopropylethynyl)-2-pyridinyl]-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?

(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;(1S,5S,6S)-3-amino-5-[5-[(Z)-2-[5-(2-cyclopropylethynyl)-2-pyridinyl]-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide has a molecular weight of 1000.00 g/mol, XLogP of 9.15, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;(1S,5S,6S)-3-amino-5-[5-[(Z)-2-[5-(2-cyclopropylethynyl)-2-pyridinyl]-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide is sourced from PubChem (CID 161440066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).