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-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[4-[1-[1,3-dioxo-2-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]isoindol-5-yl]piperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]prop-2-enamide

C59H63F3N12O6 — CID 172524942

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-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[4-[1-[1,3-dioxo-2-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]isoindol-5-yl]piperidin-4-yl]-2-methylpiperazin-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-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[4-[1-[1,3-dioxo-2-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]isoindol-5-yl]piperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]prop-2-enamide (PubChem CID 172524942) has the molecular formula C59H63F3N12O6 and a molecular weight of 1093.22 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-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[4-[1-[1,3-dioxo-2-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]isoindol-5-yl]piperidin-4-yl]-2-methylpiperazin-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-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[4-[1-[1,3-dioxo-2-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]isoindol-5-yl]piperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 172524942
• Molecular Formula: C59H63F3N12O6
• Molecular Weight: 1093.22 g/mol
• Exact Mass: 1092.49
• 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-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[4-[1-[1,3-dioxo-2-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]isoindol-5-yl]piperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)ccc1N1CCN(C2CCN(c3ccc4c(c3)C(=O)N(c3ccnc(C(C)(C)C(F)(F)F)c3)C4=O)CC2)CC1C
• InChI: InChI=1S/C59H63F3N12O6/c1-8-50(76)66-44-26-36(65-51-56(80)68(7)32-45(67-51)40-14-18-64-52(43(40)33-75)73-24-23-72-47(55(73)79)25-35-29-57(3,4)30-48(35)72)9-12-46(44)71-22-21-70(31-34(71)2)37-15-19-69(20-16-37)38-10-11-41-42(27-38)54(78)74(53(41)77)39-13-17-63-49(28-39)58(5,6)59(60,61)62/h8-14,17-18,25-28,32,34,37,75H,1,15-16,19-24,29-31,33H2,2-7H3,(H,65,67)(H,66,76)
• InChIKey: YEAGTUUODPNUQV-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 194.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.22
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[4-[1-[1,3-dioxo-2-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]isoindol-5-yl]piperidin-4-yl]-2-methylpiperazin-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-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[4-[1-[1,3-dioxo-2-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]isoindol-5-yl]piperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]prop-2-enamide (CID 172524942) 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-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[4-[1-[1,3-dioxo-2-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]isoindol-5-yl]piperidin-4-yl]-2-methylpiperazin-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-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[4-[1-[1,3-dioxo-2-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]isoindol-5-yl]piperidin-4-yl]-2-methylpiperazin-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-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[4-[1-[1,3-dioxo-2-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]isoindol-5-yl]piperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)ccc1N1CCN(C2CCN(c3ccc4c(c3)C(=O)N(c3ccnc(C(C)(C)C(F)(F)F)c3)C4=O)CC2)CC1C.

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-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[4-[1-[1,3-dioxo-2-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]isoindol-5-yl]piperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]prop-2-enamide?

The InChIKey is YEAGTUUODPNUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H63F3N12O6/c1-8-50(76)66-44-26-36(65-51-56(80)68(7)32-45(67-51)40-14-18-64-52(43(40)33-75)73-24-23-72-47(55(73)79)25-35-29-57(3,4)30-48(35)72)9-12-46(44)71-22-21-70(31-34(71)2)37-15-19-69(20-16-37)38-10-11-41-42(27-38)54(78)74(53(41)77)39-13-17-63-49(28-39)58(5,6)59(60,61)62/h8-14,17-18,25-28,32,34,37,75H,1,15-16,19-24,29-31,33H2,2-7H3,(H,65,67)(H,66,76).

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-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[4-[1-[1,3-dioxo-2-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]isoindol-5-yl]piperidin-4-yl]-2-methylpiperazin-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-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[4-[1-[1,3-dioxo-2-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]isoindol-5-yl]piperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]prop-2-enamide has a molecular weight of 1093.22 g/mol, XLogP of 8.00, 12 rotatable bonds, 3 hydrogen bond donors, and 15 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-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[4-[1-[1,3-dioxo-2-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]isoindol-5-yl]piperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 172524942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).