methyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4,4a,5-tetrahydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate

C27H30F3N3O2 — CID 134447259

IUPACmethyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4,4a,5-tetrahydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(F)c(C2C3=CC=C(c4cn[nH]c4)CC3CC(C)N2CC(C)(C)F)c(F)c1
InChIInChI=1S/C27H30F3N3O2/c1-16-9-19-12-18(20-13-31-32-14-20)6-7-21(19)26(33(16)15-27(2,3)30)25-22(28)10-17(11-23(25)29)5-8-24(34)35-4/h5-8,10-11,13-14,16,19,26H,9,12,15H2,1-4H3,(H,31,32)/b8-5+
InChIKeySKUBUEFFRZQMBY-VMPITWQZSA-N
MW485.55 g/mol
LogP5.79
Rot. Bonds6

About methyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4,4a,5-tetrahydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate

methyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4,4a,5-tetrahydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate (PubChem CID 134447259) has the molecular formula C27H30F3N3O2 and a molecular weight of 485.55 g/mol. Its IUPAC name is methyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4,4a,5-tetrahydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4,4a,5-tetrahydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate
PubChem CID134447259
Molecular FormulaC27H30F3N3O2
Molecular Weight485.55 g/mol
Exact Mass485.23
IUPAC Namemethyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4,4a,5-tetrahydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(F)c(C2C3=CC=C(c4cn[nH]c4)CC3CC(C)N2CC(C)(C)F)c(F)c1
InChIInChI=1S/C27H30F3N3O2/c1-16-9-19-12-18(20-13-31-32-14-20)6-7-21(19)26(33(16)15-27(2,3)30)25-22(28)10-17(11-23(25)29)5-8-24(34)35-4/h5-8,10-11,13-14,16,19,26H,9,12,15H2,1-4H3,(H,31,32)/b8-5+
InChIKeySKUBUEFFRZQMBY-VMPITWQZSA-N
XLogP5.79
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4,4a,5-tetrahydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4,4a,5-tetrahydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4,4a,5-tetrahydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate (CID 134447259) is methyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4,4a,5-tetrahydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4,4a,5-tetrahydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4,4a,5-tetrahydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate is COC(=O)/C=C/c1cc(F)c(C2C3=CC=C(c4cn[nH]c4)CC3CC(C)N2CC(C)(C)F)c(F)c1.
What is the InChIKey of methyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4,4a,5-tetrahydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate?
The InChIKey is SKUBUEFFRZQMBY-VMPITWQZSA-N. The full InChI is InChI=1S/C27H30F3N3O2/c1-16-9-19-12-18(20-13-31-32-14-20)6-7-21(19)26(33(16)15-27(2,3)30)25-22(28)10-17(11-23(25)29)5-8-24(34)35-4/h5-8,10-11,13-14,16,19,26H,9,12,15H2,1-4H3,(H,31,32)/b8-5+.
What are the key properties of methyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4,4a,5-tetrahydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate?
methyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4,4a,5-tetrahydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate has a molecular weight of 485.55 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4,4a,5-tetrahydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 134447259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).