(E)-4-[2-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenoxy]ethylamino]-1-(4-methylpiperazin-1-yl)but-2-en-1-one

C30H35F5N6O2 — CID 153366274

IUPAC(E)-4-[2-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenoxy]ethylamino]-1-(4-methylpiperazin-1-yl)but-2-en-1-one
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(OCCNC/C=C/C(=O)N3CCN(C)CC3)cc2F)N1CC(F)(F)F
InChIInChI=1S/C30H35F5N6O2/c1-19-14-22-21(5-6-26-23(22)17-37-38-26)29(41(19)18-30(33,34)35)28-24(31)15-20(16-25(28)32)43-13-8-36-7-3-4-27(42)40-11-9-39(2)10-12-40/h3-6,15-17,19,29,36H,7-14,18H2,1-2H3,(H,37,38)/b4-3+/t19-,29+/m1/s1
InChIKeyVMEGTVWGSKDBJG-MLZYFSELSA-N
MW606.64 g/mol
LogP4.04
Rot. Bonds9

About (E)-4-[2-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenoxy]ethylamino]-1-(4-methylpiperazin-1-yl)but-2-en-1-one

(E)-4-[2-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenoxy]ethylamino]-1-(4-methylpiperazin-1-yl)but-2-en-1-one (PubChem CID 153366274) has the molecular formula C30H35F5N6O2 and a molecular weight of 606.64 g/mol. Its IUPAC name is (E)-4-[2-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenoxy]ethylamino]-1-(4-methylpiperazin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-[2-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenoxy]ethylamino]-1-(4-methylpiperazin-1-yl)but-2-en-1-one
PubChem CID153366274
Molecular FormulaC30H35F5N6O2
Molecular Weight606.64 g/mol
Exact Mass606.27
IUPAC Name(E)-4-[2-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenoxy]ethylamino]-1-(4-methylpiperazin-1-yl)but-2-en-1-one
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(OCCNC/C=C/C(=O)N3CCN(C)CC3)cc2F)N1CC(F)(F)F
InChIInChI=1S/C30H35F5N6O2/c1-19-14-22-21(5-6-26-23(22)17-37-38-26)29(41(19)18-30(33,34)35)28-24(31)15-20(16-25(28)32)43-13-8-36-7-3-4-27(42)40-11-9-39(2)10-12-40/h3-6,15-17,19,29,36H,7-14,18H2,1-2H3,(H,37,38)/b4-3+/t19-,29+/m1/s1
InChIKeyVMEGTVWGSKDBJG-MLZYFSELSA-N
XLogP4.04
TPSA76.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.64
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-4-[2-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenoxy]ethylamino]-1-(4-methylpiperazin-1-yl)but-2-en-1-one with MolForge

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Related Compounds

(E)-4-[[1-[[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenoxy]methyl]cyclopropyl]amino]-1-morpholin-4-ylbut-2-en-1-one
CID 153366270
(E)-4-[[1-[[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenoxy]methyl]cyclohexyl]amino]-N,N-dimethylbut-2-enamide
CID 147532032
(6S,8R)-6-[4-(cyclopentylmethoxy)-2,6-difluorophenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
CID 175054290
N-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-iodopropyl)azetidin-3-amine
CID 134477456
N-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)-3-methylazetidin-3-amine
CID 162383696
tert-butyl N-[2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]carbamate
CID 166071790
(6S,8R)-6-[5-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-2-pyridinyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
CID 162663818
(3R)-N-[3,5-dichloro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
CID 164855363
2,2-difluoro-3-[(8R)-6-[3-fluoro-5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol
CID 139374331
1-(3-fluoropropyl)-N-[4-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]azetidin-3-amine
CID 134458798
8-[5-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decane-3-carbaldehyde
CID 170727176
1-[5-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]piperidine-4-carbaldehyde
CID 170727351

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenoxy]ethylamino]-1-(4-methylpiperazin-1-yl)but-2-en-1-one?
The IUPAC name of (E)-4-[2-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenoxy]ethylamino]-1-(4-methylpiperazin-1-yl)but-2-en-1-one (CID 153366274) is (E)-4-[2-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenoxy]ethylamino]-1-(4-methylpiperazin-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-4-[2-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenoxy]ethylamino]-1-(4-methylpiperazin-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-4-[2-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenoxy]ethylamino]-1-(4-methylpiperazin-1-yl)but-2-en-1-one is C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(OCCNC/C=C/C(=O)N3CCN(C)CC3)cc2F)N1CC(F)(F)F.
What is the InChIKey of (E)-4-[2-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenoxy]ethylamino]-1-(4-methylpiperazin-1-yl)but-2-en-1-one?
The InChIKey is VMEGTVWGSKDBJG-MLZYFSELSA-N. The full InChI is InChI=1S/C30H35F5N6O2/c1-19-14-22-21(5-6-26-23(22)17-37-38-26)29(41(19)18-30(33,34)35)28-24(31)15-20(16-25(28)32)43-13-8-36-7-3-4-27(42)40-11-9-39(2)10-12-40/h3-6,15-17,19,29,36H,7-14,18H2,1-2H3,(H,37,38)/b4-3+/t19-,29+/m1/s1.
What are the key properties of (E)-4-[2-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenoxy]ethylamino]-1-(4-methylpiperazin-1-yl)but-2-en-1-one?
(E)-4-[2-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenoxy]ethylamino]-1-(4-methylpiperazin-1-yl)but-2-en-1-one has a molecular weight of 606.64 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenoxy]ethylamino]-1-(4-methylpiperazin-1-yl)but-2-en-1-one is sourced from PubChem (CID 153366274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).