(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

C32H38F5N5O2 — CID 147532032

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]cyclohexyl]amino]-N,N-dimethylbut-2-enamide
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(OCC3(NC/C=C/C(=O)N(C)C)CCCCC3)cc2F)N1CC(F)(F)F
InChIInChI=1S/C32H38F5N5O2/c1-20-14-23-22(9-10-27-24(23)17-39-40-27)30(42(20)18-32(35,36)37)29-25(33)15-21(16-26(29)34)44-19-31(11-5-4-6-12-31)38-13-7-8-28(43)41(2)3/h7-10,15-17,20,30,38H,4-6,11-14,18-19H2,1-3H3,(H,39,40)/b8-7+/t20-,30+/m1/s1
InChIKeyFNFMHRTXBUKNBG-WHIPBSTDSA-N
MW619.68 g/mol
LogP6.06
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]cyclohexyl]amino]-N,N-dimethylbut-2-enamide

(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 (PubChem CID 147532032) has the molecular formula C32H38F5N5O2 and a molecular weight of 619.68 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]cyclohexyl]amino]-N,N-dimethylbut-2-enamide.

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]cyclohexyl]amino]-N,N-dimethylbut-2-enamide
PubChem CID147532032
Molecular FormulaC32H38F5N5O2
Molecular Weight619.68 g/mol
Exact Mass619.29
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]cyclohexyl]amino]-N,N-dimethylbut-2-enamide
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(OCC3(NC/C=C/C(=O)N(C)C)CCCCC3)cc2F)N1CC(F)(F)F
InChIInChI=1S/C32H38F5N5O2/c1-20-14-23-22(9-10-27-24(23)17-39-40-27)30(42(20)18-32(35,36)37)29-25(33)15-21(16-26(29)34)44-19-31(11-5-4-6-12-31)38-13-7-8-28(43)41(2)3/h7-10,15-17,20,30,38H,4-6,11-14,18-19H2,1-3H3,(H,39,40)/b8-7+/t20-,30+/m1/s1
InChIKeyFNFMHRTXBUKNBG-WHIPBSTDSA-N
XLogP6.06
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.68
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]cyclohexyl]amino]-N,N-dimethylbut-2-enamide 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-[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
3-[(2R)-2-[3,5-difluoro-4-[(6S,8R)-8-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-6-yl]phenoxy]pyrrolidin-1-yl]-N,N-dimethylbut-2-enamide
CID 165124107
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
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
(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
(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
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]cyclohexyl]amino]-N,N-dimethylbut-2-enamide?
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]cyclohexyl]amino]-N,N-dimethylbut-2-enamide (CID 147532032) 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]cyclohexyl]amino]-N,N-dimethylbut-2-enamide.
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]cyclohexyl]amino]-N,N-dimethylbut-2-enamide?
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]cyclohexyl]amino]-N,N-dimethylbut-2-enamide is C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(OCC3(NC/C=C/C(=O)N(C)C)CCCCC3)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]cyclohexyl]amino]-N,N-dimethylbut-2-enamide?
The InChIKey is FNFMHRTXBUKNBG-WHIPBSTDSA-N. The full InChI is InChI=1S/C32H38F5N5O2/c1-20-14-23-22(9-10-27-24(23)17-39-40-27)30(42(20)18-32(35,36)37)29-25(33)15-21(16-26(29)34)44-19-31(11-5-4-6-12-31)38-13-7-8-28(43)41(2)3/h7-10,15-17,20,30,38H,4-6,11-14,18-19H2,1-3H3,(H,39,40)/b8-7+/t20-,30+/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]cyclohexyl]amino]-N,N-dimethylbut-2-enamide?
(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 has a molecular weight of 619.68 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 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]cyclohexyl]amino]-N,N-dimethylbut-2-enamide is sourced from PubChem (CID 147532032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).