N-[5-[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]oxy-2-[4-(oxan-4-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide

C42H47F3N8O5 — CID 164756244

About N-[5-[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]oxy-2-[4-(oxan-4-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide

N-[5-[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]oxy-2-[4-(oxan-4-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide (PubChem CID 164756244) has the molecular formula C42H47F3N8O5 and a molecular weight of 800.88 g/mol. Its IUPAC name is N-[5-[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]oxy-2-[4-(oxan-4-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]oxy-2-[4-(oxan-4-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 164756244
• Molecular Formula: C42H47F3N8O5
• Molecular Weight: 800.88 g/mol
• Exact Mass: 800.36
• IUPAC Name: N-[5-[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]oxy-2-[4-(oxan-4-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Oc2nc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3C)cn(C)c2=O)ccc1N1CCN(C2CCOCC2)CC1C(F)(F)F
• InChI: InChI=1S/C42H47F3N8O5/c1-6-36(54)47-30-20-28(7-8-32(30)52-14-13-50(24-35(52)42(43,44)45)27-10-17-57-18-11-27)58-38-40(56)49(5)23-31(48-38)29-9-12-46-37(25(29)2)53-16-15-51-33(39(53)55)19-26-21-41(3,4)22-34(26)51/h6-9,12,19-20,23,27,35H,1,10-11,13-18,21-22,24H2,2-5H3,(H,47,54)
• InChIKey: NVORSARKHXFUTM-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 127.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.88
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]oxy-2-[4-(oxan-4-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]oxy-2-[4-(oxan-4-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide (CID 164756244) is N-[5-[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]oxy-2-[4-(oxan-4-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]oxy-2-[4-(oxan-4-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]oxy-2-[4-(oxan-4-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Oc2nc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3C)cn(C)c2=O)ccc1N1CCN(C2CCOCC2)CC1C(F)(F)F.

What is the InChIKey of N-[5-[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]oxy-2-[4-(oxan-4-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide?

The InChIKey is NVORSARKHXFUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47F3N8O5/c1-6-36(54)47-30-20-28(7-8-32(30)52-14-13-50(24-35(52)42(43,44)45)27-10-17-57-18-11-27)58-38-40(56)49(5)23-31(48-38)29-9-12-46-37(25(29)2)53-16-15-51-33(39(53)55)19-26-21-41(3,4)22-34(26)51/h6-9,12,19-20,23,27,35H,1,10-11,13-18,21-22,24H2,2-5H3,(H,47,54).

What are the key properties of N-[5-[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]oxy-2-[4-(oxan-4-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide?

N-[5-[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]oxy-2-[4-(oxan-4-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide has a molecular weight of 800.88 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-methyl-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]oxy-2-[4-(oxan-4-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 164756244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).