3-[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)-4-[1-[4-fluoro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]prop-2-enamide

C49H54F4N10O4 — CID 170160579

IUPAC3-[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)-4-[1-[4-fluoro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]prop-2-enamide
SMILESC[C@H]1CN(C2CCN(c3ccc(F)c(C(F)(F)F)c3)CC2)CCN1c1ccc(Nc2nc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)cc1C=CC(N)=O
InChIInChI=1S/C49H54F4N10O4/c1-29-26-60(33-12-15-59(16-13-33)34-7-8-38(50)37(23-34)49(51,52)53)17-18-61(29)40-9-6-32(21-30(40)5-10-43(54)65)56-44-47(67)58(4)27-39(57-44)35-11-14-55-45(36(35)28-64)63-20-19-62-41(46(63)66)22-31-24-48(2,3)25-42(31)62/h5-11,14,21-23,27,29,33,64H,12-13,15-20,24-26,28H2,1-4H3,(H2,54,65)(H,56,57)/t29-/m0/s1
InChIKeyQCDGLRQBVGKURK-LJAQVGFWSA-N
MW923.03 g/mol
LogP6.50
Rot. Bonds10

About 3-[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)-4-[1-[4-fluoro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]prop-2-enamide

3-[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)-4-[1-[4-fluoro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]prop-2-enamide (PubChem CID 170160579) has the molecular formula C49H54F4N10O4 and a molecular weight of 923.03 g/mol. Its IUPAC name is 3-[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)-4-[1-[4-fluoro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-[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)-4-[1-[4-fluoro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]prop-2-enamide
PubChem CID170160579
Molecular FormulaC49H54F4N10O4
Molecular Weight923.03 g/mol
Exact Mass922.43
IUPAC Name3-[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)-4-[1-[4-fluoro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]prop-2-enamide
SMILESC[C@H]1CN(C2CCN(c3ccc(F)c(C(F)(F)F)c3)CC2)CCN1c1ccc(Nc2nc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)cc1C=CC(N)=O
InChIInChI=1S/C49H54F4N10O4/c1-29-26-60(33-12-15-59(16-13-33)34-7-8-38(50)37(23-34)49(51,52)53)17-18-61(29)40-9-6-32(21-30(40)5-10-43(54)65)56-44-47(67)58(4)27-39(57-44)35-11-14-55-45(36(35)28-64)63-20-19-62-41(46(63)66)22-31-24-48(2,3)25-42(31)62/h5-11,14,21-23,27,29,33,64H,12-13,15-20,24-26,28H2,1-4H3,(H2,54,65)(H,56,57)/t29-/m0/s1
InChIKeyQCDGLRQBVGKURK-LJAQVGFWSA-N
XLogP6.50
TPSA158.09 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.03
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[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)-4-[1-[4-fluoro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[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)-4-[1-[4-fluoro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of 3-[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)-4-[1-[4-fluoro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]prop-2-enamide (CID 170160579) is 3-[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)-4-[1-[4-fluoro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for 3-[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)-4-[1-[4-fluoro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for 3-[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)-4-[1-[4-fluoro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]prop-2-enamide is C[C@H]1CN(C2CCN(c3ccc(F)c(C(F)(F)F)c3)CC2)CCN1c1ccc(Nc2nc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)cc1C=CC(N)=O.
What is the InChIKey of 3-[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)-4-[1-[4-fluoro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]prop-2-enamide?
The InChIKey is QCDGLRQBVGKURK-LJAQVGFWSA-N. The full InChI is InChI=1S/C49H54F4N10O4/c1-29-26-60(33-12-15-59(16-13-33)34-7-8-38(50)37(23-34)49(51,52)53)17-18-61(29)40-9-6-32(21-30(40)5-10-43(54)65)56-44-47(67)58(4)27-39(57-44)35-11-14-55-45(36(35)28-64)63-20-19-62-41(46(63)66)22-31-24-48(2,3)25-42(31)62/h5-11,14,21-23,27,29,33,64H,12-13,15-20,24-26,28H2,1-4H3,(H2,54,65)(H,56,57)/t29-/m0/s1.
What are the key properties of 3-[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)-4-[1-[4-fluoro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]prop-2-enamide?
3-[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)-4-[1-[4-fluoro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]prop-2-enamide has a molecular weight of 923.03 g/mol, XLogP of 6.50, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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)-4-[1-[4-fluoro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 170160579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).