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

C29H30F3N3O2 — CID 139401564

IUPAC(E)-3-[4-[(1S,3R)-6-(1-cyclopropylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
SMILESC[C@@H]1Cc2cc(-c3cnn(C4CC4)c3)ccc2[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIInChI=1S/C29H30F3N3O2/c1-17-10-20-13-19(21-14-33-35(15-21)22-6-7-22)5-8-23(20)28(34(17)16-29(2,3)32)27-24(30)11-18(12-25(27)31)4-9-26(36)37/h4-5,8-9,11-15,17,22,28H,6-7,10,16H2,1-3H3,(H,36,37)/b9-4+/t17-,28+/m1/s1
InChIKeyKHXUOPSWTJUYAD-AVAAVEOMSA-N
MW509.57 g/mol
LogP6.35
Rot. Bonds7

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

(E)-3-[4-[(1S,3R)-6-(1-cyclopropylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid (PubChem CID 139401564) has the molecular formula C29H30F3N3O2 and a molecular weight of 509.57 g/mol. Its IUPAC name is (E)-3-[4-[(1S,3R)-6-(1-cyclopropylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(1S,3R)-6-(1-cyclopropylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
PubChem CID139401564
Molecular FormulaC29H30F3N3O2
Molecular Weight509.57 g/mol
Exact Mass509.23
IUPAC Name(E)-3-[4-[(1S,3R)-6-(1-cyclopropylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
SMILESC[C@@H]1Cc2cc(-c3cnn(C4CC4)c3)ccc2[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIInChI=1S/C29H30F3N3O2/c1-17-10-20-13-19(21-14-33-35(15-21)22-6-7-22)5-8-23(20)28(34(17)16-29(2,3)32)27-24(30)11-18(12-25(27)31)4-9-26(36)37/h4-5,8-9,11-15,17,22,28H,6-7,10,16H2,1-3H3,(H,36,37)/b9-4+/t17-,28+/m1/s1
InChIKeyKHXUOPSWTJUYAD-AVAAVEOMSA-N
XLogP6.35
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.57
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[(1S,3R)-6-(1-cyclopropylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]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

Related Compounds

(E)-3-[4-[6-(1-cyclopropylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]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]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(4-morpholin-4-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 159408736
(E)-3-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 134447273
(E)-3-[4-[2-(4-cyclopropylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
CID 129312477
(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
methyl (E)-3-[4-[(1S,3R)-6-cyano-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate
CID 135356337
(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(N'-propanoylcarbamimidoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;ethanimine
CID 145208300
methyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(2-trimethylsilylethynyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate
CID 140879497
(E)-3-[4-[(5S,7S)-7-[[(E)-3-[3,5-difluoro-4-[(5R,7S)-6-(2-fluoro-2-methylpropyl)-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]prop-2-enoyl]oxymethyl]-6-(2-fluoro-2-methylpropyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,5-difluorophenyl]prop-2-enoic acid
CID 135134214
methyl (E)-3-[4-[6-(3-cyclopropyl-2-oxopropoxy)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate
CID 158019504
[(aminodiazenyl)-[1-[2,6-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methylidene]azanium
CID 145208257
(E)-3-[3,5-difluoro-4-[(1S)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 145309079
(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 134418771

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(1S,3R)-6-(1-cyclopropylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(1S,3R)-6-(1-cyclopropylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid (CID 139401564) is (E)-3-[4-[(1S,3R)-6-(1-cyclopropylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(1S,3R)-6-(1-cyclopropylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(1S,3R)-6-(1-cyclopropylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid is C[C@@H]1Cc2cc(-c3cnn(C4CC4)c3)ccc2[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F.
What is the InChIKey of (E)-3-[4-[(1S,3R)-6-(1-cyclopropylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid?
The InChIKey is KHXUOPSWTJUYAD-AVAAVEOMSA-N. The full InChI is InChI=1S/C29H30F3N3O2/c1-17-10-20-13-19(21-14-33-35(15-21)22-6-7-22)5-8-23(20)28(34(17)16-29(2,3)32)27-24(30)11-18(12-25(27)31)4-9-26(36)37/h4-5,8-9,11-15,17,22,28H,6-7,10,16H2,1-3H3,(H,36,37)/b9-4+/t17-,28+/m1/s1.
What are the key properties of (E)-3-[4-[(1S,3R)-6-(1-cyclopropylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid?
(E)-3-[4-[(1S,3R)-6-(1-cyclopropylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid has a molecular weight of 509.57 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(1S,3R)-6-(1-cyclopropylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 139401564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).