N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.5.0.02,6]trideca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]prop-2-enamide

C42H48F3N9O5 — CID 156718538

About N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.5.0.02,6]trideca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]prop-2-enamide

N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.5.0.02,6]trideca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 156718538) has the molecular formula C42H48F3N9O5 and a molecular weight of 815.90 g/mol. Its IUPAC name is N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.5.0.02,6]trideca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.5.0.02,6]trideca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 156718538
• Molecular Formula: C42H48F3N9O5
• Molecular Weight: 815.90 g/mol
• Exact Mass: 815.37
• IUPAC Name: N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.5.0.02,6]trideca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nc(-c3ccnc(N4CCCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)cc(C(F)(F)F)c1N1CCN(C2COC2)C[C@@H]1C
• InChI: InChI=1S/C42H48F3N9O5/c1-6-35(56)48-31-16-26(15-30(42(43,44)45)36(31)52-13-12-51(19-24(52)2)27-22-59-23-27)47-37-40(58)50(5)20-32(49-37)28-8-9-46-38(29(28)21-55)54-11-7-10-53-33(39(54)57)14-25-17-41(3,4)18-34(25)53/h6,8-9,14-16,20,24,27,55H,1,7,10-13,17-19,21-23H2,2-5H3,(H,47,49)(H,48,56)/t24-/m0/s1
• InChIKey: ZWJSXIYJELOAJJ-DEOSSOPVSA-N
• XLogP: 5.11
• TPSA: 150.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.90
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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[6.5.0.02,6]trideca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.5.0.02,6]trideca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]prop-2-enamide (CID 156718538) is N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.5.0.02,6]trideca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.5.0.02,6]trideca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.5.0.02,6]trideca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nc(-c3ccnc(N4CCCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)cc(C(F)(F)F)c1N1CCN(C2COC2)C[C@@H]1C.

What is the InChIKey of N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.5.0.02,6]trideca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is ZWJSXIYJELOAJJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C42H48F3N9O5/c1-6-35(56)48-31-16-26(15-30(42(43,44)45)36(31)52-13-12-51(19-24(52)2)27-22-59-23-27)47-37-40(58)50(5)20-32(49-37)28-8-9-46-38(29(28)21-55)54-11-7-10-53-33(39(54)57)14-25-17-41(3,4)18-34(25)53/h6,8-9,14-16,20,24,27,55H,1,7,10-13,17-19,21-23H2,2-5H3,(H,47,49)(H,48,56)/t24-/m0/s1.

What are the key properties of N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.5.0.02,6]trideca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]prop-2-enamide?

N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.5.0.02,6]trideca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 815.90 g/mol, XLogP of 5.11, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.5.0.02,6]trideca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 156718538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).