(E)-3-(6-bromo-2-pyridinyl)-N-[(1S)-1-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]butyl]-2-cyanoprop-2-enamide

C38H34BrClN8O2S — CID 153373822

About (E)-3-(6-bromo-2-pyridinyl)-N-[(1S)-1-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]butyl]-2-cyanoprop-2-enamide

(E)-3-(6-bromo-2-pyridinyl)-N-[(1S)-1-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]butyl]-2-cyanoprop-2-enamide (PubChem CID 153373822) has the molecular formula C38H34BrClN8O2S and a molecular weight of 782.17 g/mol. Its IUPAC name is (E)-3-(6-bromo-2-pyridinyl)-N-[(1S)-1-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]butyl]-2-cyanoprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(6-bromo-2-pyridinyl)-N-[(1S)-1-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]butyl]-2-cyanoprop-2-enamide
• PubChem CID: 153373822
• Molecular Formula: C38H34BrClN8O2S
• Molecular Weight: 782.17 g/mol
• Exact Mass: 780.14
• IUPAC Name: (E)-3-(6-bromo-2-pyridinyl)-N-[(1S)-1-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]butyl]-2-cyanoprop-2-enamide
• SMILES: CCC[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccc(NC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)cc1
• InChI: InChI=1S/C38H34BrClN8O2S/c1-5-7-30(45-37(50)26(20-41)18-29-8-6-9-32(39)42-29)24-12-16-28(17-13-24)43-33(49)19-31-36-47-46-23(4)48(36)38-34(21(2)22(3)51-38)35(44-31)25-10-14-27(40)15-11-25/h6,8-18,30-31H,5,7,19H2,1-4H3,(H,43,49)(H,45,50)/b26-18+/t30-,31-/m0/s1
• InChIKey: VENHBOIADBKDPA-OKLPNXDWSA-N
• XLogP: 8.55
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.17
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-bromo-2-pyridinyl)-N-[(1S)-1-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]butyl]-2-cyanoprop-2-enamide?

The IUPAC name of (E)-3-(6-bromo-2-pyridinyl)-N-[(1S)-1-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]butyl]-2-cyanoprop-2-enamide (CID 153373822) is (E)-3-(6-bromo-2-pyridinyl)-N-[(1S)-1-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]butyl]-2-cyanoprop-2-enamide.

What is the SMILES notation for (E)-3-(6-bromo-2-pyridinyl)-N-[(1S)-1-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]butyl]-2-cyanoprop-2-enamide?

The canonical SMILES for (E)-3-(6-bromo-2-pyridinyl)-N-[(1S)-1-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]butyl]-2-cyanoprop-2-enamide is CCC[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccc(NC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)cc1.

What is the InChIKey of (E)-3-(6-bromo-2-pyridinyl)-N-[(1S)-1-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]butyl]-2-cyanoprop-2-enamide?

The InChIKey is VENHBOIADBKDPA-OKLPNXDWSA-N. The full InChI is InChI=1S/C38H34BrClN8O2S/c1-5-7-30(45-37(50)26(20-41)18-29-8-6-9-32(39)42-29)24-12-16-28(17-13-24)43-33(49)19-31-36-47-46-23(4)48(36)38-34(21(2)22(3)51-38)35(44-31)25-10-14-27(40)15-11-25/h6,8-18,30-31H,5,7,19H2,1-4H3,(H,43,49)(H,45,50)/b26-18+/t30-,31-/m0/s1.

What are the key properties of (E)-3-(6-bromo-2-pyridinyl)-N-[(1S)-1-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]butyl]-2-cyanoprop-2-enamide?

(E)-3-(6-bromo-2-pyridinyl)-N-[(1S)-1-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]butyl]-2-cyanoprop-2-enamide has a molecular weight of 782.17 g/mol, XLogP of 8.55, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(6-bromo-2-pyridinyl)-N-[(1S)-1-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]butyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 153373822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).