(E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid

C24H23F4N3O2 — CID 155511936

IUPAC(E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@](C)(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(F)F
InChIInChI=1S/C24H23F4N3O2/c1-13-8-15-16-11-29-30-20(16)6-5-17(15)24(3,31(13)12-23(2,27)28)22-18(25)9-14(10-19(22)26)4-7-21(32)33/h4-7,9-11,13H,8,12H2,1-3H3,(H,29,30)(H,32,33)/b7-4+/t13-,24+/m1/s1
InChIKeyMMXVAIMUFWTRCA-TYXYSXLUSA-N
MW461.46 g/mol
LogP5.10
Rot. Bonds5

About (E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid

(E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid (PubChem CID 155511936) has the molecular formula C24H23F4N3O2 and a molecular weight of 461.46 g/mol. Its IUPAC name is (E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid
PubChem CID155511936
Molecular FormulaC24H23F4N3O2
Molecular Weight461.46 g/mol
Exact Mass461.17
IUPAC Name(E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@](C)(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(F)F
InChIInChI=1S/C24H23F4N3O2/c1-13-8-15-16-11-29-30-20(16)6-5-17(15)24(3,31(13)12-23(2,27)28)22-18(25)9-14(10-19(22)26)4-7-21(32)33/h4-7,9-11,13H,8,12H2,1-3H3,(H,29,30)(H,32,33)/b7-4+/t13-,24+/m1/s1
InChIKeyMMXVAIMUFWTRCA-TYXYSXLUSA-N
XLogP5.10
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.46
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid (CID 155511936) is (E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid is C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@](C)(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(F)F.
What is the InChIKey of (E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid?
The InChIKey is MMXVAIMUFWTRCA-TYXYSXLUSA-N. The full InChI is InChI=1S/C24H23F4N3O2/c1-13-8-15-16-11-29-30-20(16)6-5-17(15)24(3,31(13)12-23(2,27)28)22-18(25)9-14(10-19(22)26)4-7-21(32)33/h4-7,9-11,13H,8,12H2,1-3H3,(H,29,30)(H,32,33)/b7-4+/t13-,24+/m1/s1.
What are the key properties of (E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid?
(E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid has a molecular weight of 461.46 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 155511936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).