(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

C31H34F5N5O3 — CID 153366270

IUPAC(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
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(OCC3(NC/C=C/C(=O)N4CCOCC4)CC3)cc2F)N1CC(F)(F)F
InChIInChI=1S/C31H34F5N5O3/c1-19-13-22-21(4-5-26-23(22)16-38-39-26)29(41(19)17-31(34,35)36)28-24(32)14-20(15-25(28)33)44-18-30(6-7-30)37-8-2-3-27(42)40-9-11-43-12-10-40/h2-5,14-16,19,29,37H,6-13,17-18H2,1H3,(H,38,39)/b3-2+/t19-,29+/m1/s1
InChIKeyKKUDBQYAJZRERW-QYYFAGPGSA-N
MW619.64 g/mol
LogP4.66
Rot. Bonds9

About (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

(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 (PubChem CID 153366270) has the molecular formula C31H34F5N5O3 and a molecular weight of 619.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID153366270
Molecular FormulaC31H34F5N5O3
Molecular Weight619.64 g/mol
Exact Mass619.26
IUPAC Name(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
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(OCC3(NC/C=C/C(=O)N4CCOCC4)CC3)cc2F)N1CC(F)(F)F
InChIInChI=1S/C31H34F5N5O3/c1-19-13-22-21(4-5-26-23(22)16-38-39-26)29(41(19)17-31(34,35)36)28-24(32)14-20(15-25(28)33)44-18-30(6-7-30)37-8-2-3-27(42)40-9-11-43-12-10-40/h2-5,14-16,19,29,37H,6-13,17-18H2,1H3,(H,38,39)/b3-2+/t19-,29+/m1/s1
InChIKeyKKUDBQYAJZRERW-QYYFAGPGSA-N
XLogP4.66
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.64
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 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]cyclohexyl]amino]-N,N-dimethylbut-2-enamide
CID 147532032
(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
(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-fluoropropyl)-3-methylazetidin-3-amine
CID 162383696
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
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
(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
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
(E)-1-(3-methylazetidin-1-yl)-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one
CID 167533053
(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
ethyl 2-[5-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentoxy]acetate
CID 138693834
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(OCC3(NC/C=C/C(=O)N4CCOCC4)CC3)cc2F)N1CC(F)(F)F.
What is the InChIKey of (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?
The InChIKey is KKUDBQYAJZRERW-QYYFAGPGSA-N. The full InChI is InChI=1S/C31H34F5N5O3/c1-19-13-22-21(4-5-26-23(22)16-38-39-26)29(41(19)17-31(34,35)36)28-24(32)14-20(15-25(28)33)44-18-30(6-7-30)37-8-2-3-27(42)40-9-11-43-12-10-40/h2-5,14-16,19,29,37H,6-13,17-18H2,1H3,(H,38,39)/b3-2+/t19-,29+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 619.64 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 153366270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).