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-[(2S)-2-methyl-4-[(2R)-2-methyl-1-[3-(trifluoromethoxy)-4-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]piperidin-4-yl]piperazin-1-yl]phenyl]prop-2-enamide

C54H62F6N10O7S — CID 172524951

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-[(2S)-2-methyl-4-[(2R)-2-methyl-1-[3-(trifluoromethoxy)-4-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]piperidin-4-yl]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-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[(2S)-2-methyl-4-[(2R)-2-methyl-1-[3-(trifluoromethoxy)-4-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]piperidin-4-yl]piperazin-1-yl]phenyl]prop-2-enamide (PubChem CID 172524951) has the molecular formula C54H62F6N10O7S and a molecular weight of 1109.21 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-[(2S)-2-methyl-4-[(2R)-2-methyl-1-[3-(trifluoromethoxy)-4-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]piperidin-4-yl]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-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[(2S)-2-methyl-4-[(2R)-2-methyl-1-[3-(trifluoromethoxy)-4-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]piperidin-4-yl]piperazin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 172524951
• Molecular Formula: C54H62F6N10O7S
• Molecular Weight: 1109.21 g/mol
• Exact Mass: 1108.44
• 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-[(2S)-2-methyl-4-[(2R)-2-methyl-1-[3-(trifluoromethoxy)-4-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]piperidin-4-yl]piperazin-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(c3ccc(S(=O)(=O)C(C)(C)C(F)(F)F)c(OC(F)(F)F)c3)[C@H](C)C2)C[C@@H]1C
• InChI: InChI=1S/C54H62F6N10O7S/c1-9-46(72)63-39-24-34(62-47-50(74)65(8)29-40(64-47)37-14-16-61-48(38(37)30-71)70-21-20-69-42(49(70)73)23-33-26-51(4,5)27-43(33)69)10-12-41(39)68-19-18-66(28-32(68)3)35-15-17-67(31(2)22-35)36-11-13-45(44(25-36)77-54(58,59)60)78(75,76)52(6,7)53(55,56)57/h9-14,16,23-25,29,31-32,35,71H,1,15,17-22,26-28,30H2,2-8H3,(H,62,64)(H,63,72)/t31-,32+,35?/m1/s1
• InChIKey: QMORJORLXXQHRQ-WMEXPDFDSA-N
• XLogP: 8.37
• TPSA: 187.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.21
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[(2S)-2-methyl-4-[(2R)-2-methyl-1-[3-(trifluoromethoxy)-4-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]piperidin-4-yl]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-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[(2S)-2-methyl-4-[(2R)-2-methyl-1-[3-(trifluoromethoxy)-4-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]piperidin-4-yl]piperazin-1-yl]phenyl]prop-2-enamide (CID 172524951) 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-[(2S)-2-methyl-4-[(2R)-2-methyl-1-[3-(trifluoromethoxy)-4-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]piperidin-4-yl]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-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[(2S)-2-methyl-4-[(2R)-2-methyl-1-[3-(trifluoromethoxy)-4-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]piperidin-4-yl]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-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[(2S)-2-methyl-4-[(2R)-2-methyl-1-[3-(trifluoromethoxy)-4-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]piperidin-4-yl]piperazin-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(c3ccc(S(=O)(=O)C(C)(C)C(F)(F)F)c(OC(F)(F)F)c3)[C@H](C)C2)C[C@@H]1C.

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-[(2S)-2-methyl-4-[(2R)-2-methyl-1-[3-(trifluoromethoxy)-4-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]piperidin-4-yl]piperazin-1-yl]phenyl]prop-2-enamide?

The InChIKey is QMORJORLXXQHRQ-WMEXPDFDSA-N. The full InChI is InChI=1S/C54H62F6N10O7S/c1-9-46(72)63-39-24-34(62-47-50(74)65(8)29-40(64-47)37-14-16-61-48(38(37)30-71)70-21-20-69-42(49(70)73)23-33-26-51(4,5)27-43(33)69)10-12-41(39)68-19-18-66(28-32(68)3)35-15-17-67(31(2)22-35)36-11-13-45(44(25-36)77-54(58,59)60)78(75,76)52(6,7)53(55,56)57/h9-14,16,23-25,29,31-32,35,71H,1,15,17-22,26-28,30H2,2-8H3,(H,62,64)(H,63,72)/t31-,32+,35?/m1/s1.

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-[(2S)-2-methyl-4-[(2R)-2-methyl-1-[3-(trifluoromethoxy)-4-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]piperidin-4-yl]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-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[(2S)-2-methyl-4-[(2R)-2-methyl-1-[3-(trifluoromethoxy)-4-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]piperidin-4-yl]piperazin-1-yl]phenyl]prop-2-enamide has a molecular weight of 1109.21 g/mol, XLogP of 8.37, 13 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-[(2S)-2-methyl-4-[(2R)-2-methyl-1-[3-(trifluoromethoxy)-4-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]piperidin-4-yl]piperazin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 172524951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).