(E)-3-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid

C24H25F2N3O2 — CID 155529068

IUPAC(E)-3-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid
SMILESCC(C)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2ccc3[nH]ncc3c2C[C@H]1C
InChIInChI=1S/C24H25F2N3O2/c1-13(2)12-29-14(3)8-17-16(5-6-21-18(17)11-27-28-21)24(29)23-19(25)9-15(10-20(23)26)4-7-22(30)31/h4-7,9-11,13-14,24H,8,12H2,1-3H3,(H,27,28)(H,30,31)/b7-4+/t14-,24+/m1/s1
InChIKeyORHPBGPDQGRLKQ-KVMPIEMASA-N
MW425.48 g/mol
LogP4.93
Rot. Bonds5

About (E)-3-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid

(E)-3-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid (PubChem CID 155529068) has the molecular formula C24H25F2N3O2 and a molecular weight of 425.48 g/mol. Its IUPAC name is (E)-3-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid
PubChem CID155529068
Molecular FormulaC24H25F2N3O2
Molecular Weight425.48 g/mol
Exact Mass425.19
IUPAC Name(E)-3-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid
SMILESCC(C)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2ccc3[nH]ncc3c2C[C@H]1C
InChIInChI=1S/C24H25F2N3O2/c1-13(2)12-29-14(3)8-17-16(5-6-21-18(17)11-27-28-21)24(29)23-19(25)9-15(10-20(23)26)4-7-22(30)31/h4-7,9-11,13-14,24H,8,12H2,1-3H3,(H,27,28)(H,30,31)/b7-4+/t14-,24+/m1/s1
InChIKeyORHPBGPDQGRLKQ-KVMPIEMASA-N
XLogP4.93
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid (CID 155529068) is (E)-3-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid is CC(C)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2ccc3[nH]ncc3c2C[C@H]1C.
What is the InChIKey of (E)-3-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid?
The InChIKey is ORHPBGPDQGRLKQ-KVMPIEMASA-N. The full InChI is InChI=1S/C24H25F2N3O2/c1-13(2)12-29-14(3)8-17-16(5-6-21-18(17)11-27-28-21)24(29)23-19(25)9-15(10-20(23)26)4-7-22(30)31/h4-7,9-11,13-14,24H,8,12H2,1-3H3,(H,27,28)(H,30,31)/b7-4+/t14-,24+/m1/s1.
What are the key properties of (E)-3-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid?
(E)-3-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid has a molecular weight of 425.48 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 155529068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).