(E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-methylcyclohexa-1,5-dien-1-yl]prop-2-enoic acid

C28H32F3N3O2 — CID 135134008

IUPAC(E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-methylcyclohexa-1,5-dien-1-yl]prop-2-enoic acid
SMILESC[C@@H]1Cc2cc(-c3cnn(C)c3)ccc2[C@@H](C2(C)C(F)=CC(/C=C/C(=O)O)=CC2F)N1CC(C)(C)F
InChIInChI=1S/C28H32F3N3O2/c1-17-10-20-13-19(21-14-32-33(5)15-21)7-8-22(20)26(34(17)16-27(2,3)31)28(4)23(29)11-18(12-24(28)30)6-9-25(35)36/h6-9,11-15,17,23,26H,10,16H2,1-5H3,(H,35,36)/b9-6+/t17-,23?,26+,28?/m1/s1
InChIKeyNUBNTBNGMBDDHW-LALSSVPDSA-N
MW499.58 g/mol
LogP5.90
Rot. Bonds6

About (E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-methylcyclohexa-1,5-dien-1-yl]prop-2-enoic acid

(E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-methylcyclohexa-1,5-dien-1-yl]prop-2-enoic acid (PubChem CID 135134008) has the molecular formula C28H32F3N3O2 and a molecular weight of 499.58 g/mol. Its IUPAC name is (E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-methylcyclohexa-1,5-dien-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-methylcyclohexa-1,5-dien-1-yl]prop-2-enoic acid
PubChem CID135134008
Molecular FormulaC28H32F3N3O2
Molecular Weight499.58 g/mol
Exact Mass499.24
IUPAC Name(E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-methylcyclohexa-1,5-dien-1-yl]prop-2-enoic acid
SMILESC[C@@H]1Cc2cc(-c3cnn(C)c3)ccc2[C@@H](C2(C)C(F)=CC(/C=C/C(=O)O)=CC2F)N1CC(C)(C)F
InChIInChI=1S/C28H32F3N3O2/c1-17-10-20-13-19(21-14-32-33(5)15-21)7-8-22(20)26(34(17)16-27(2,3)31)28(4)23(29)11-18(12-24(28)30)6-9-25(35)36/h6-9,11-15,17,23,26H,10,16H2,1-5H3,(H,35,36)/b9-6+/t17-,23?,26+,28?/m1/s1
InChIKeyNUBNTBNGMBDDHW-LALSSVPDSA-N
XLogP5.90
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.58
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-methylcyclohexa-1,5-dien-1-yl]prop-2-enoic acid 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 (E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-methylcyclohexa-1,5-dien-1-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-methylcyclohexa-1,5-dien-1-yl]prop-2-enoic acid (CID 135134008) is (E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-methylcyclohexa-1,5-dien-1-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-methylcyclohexa-1,5-dien-1-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-methylcyclohexa-1,5-dien-1-yl]prop-2-enoic acid is C[C@@H]1Cc2cc(-c3cnn(C)c3)ccc2[C@@H](C2(C)C(F)=CC(/C=C/C(=O)O)=CC2F)N1CC(C)(C)F.
What is the InChIKey of (E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-methylcyclohexa-1,5-dien-1-yl]prop-2-enoic acid?
The InChIKey is NUBNTBNGMBDDHW-LALSSVPDSA-N. The full InChI is InChI=1S/C28H32F3N3O2/c1-17-10-20-13-19(21-14-32-33(5)15-21)7-8-22(20)26(34(17)16-27(2,3)31)28(4)23(29)11-18(12-24(28)30)6-9-25(35)36/h6-9,11-15,17,23,26H,10,16H2,1-5H3,(H,35,36)/b9-6+/t17-,23?,26+,28?/m1/s1.
What are the key properties of (E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-methylcyclohexa-1,5-dien-1-yl]prop-2-enoic acid?
(E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-methylcyclohexa-1,5-dien-1-yl]prop-2-enoic acid has a molecular weight of 499.58 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-methylcyclohexa-1,5-dien-1-yl]prop-2-enoic acid is sourced from PubChem (CID 135134008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).