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

C24H24F3N3O3 — CID 155541236

IUPAC(E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-fluoro-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1c([C@@H]2c3ccc4[nH]ncc4c3C[C@@H](C)N2CC(C)(F)F)ccc(/C=C/C(=O)O)c1F
InChIInChI=1S/C24H24F3N3O3/c1-13-10-17-15(7-8-19-18(17)11-28-29-19)22(30(13)12-24(2,26)27)16-6-4-14(5-9-20(31)32)21(25)23(16)33-3/h4-9,11,13,22H,10,12H2,1-3H3,(H,28,29)(H,31,32)/b9-5+/t13-,22+/m1/s1
InChIKeyJEIAHMFXVQYONO-WLXWTCBRSA-N
MW459.47 g/mol
LogP4.80
Rot. Bonds6

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

(E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-fluoro-3-methoxyphenyl]prop-2-enoic acid (PubChem CID 155541236) has the molecular formula C24H24F3N3O3 and a molecular weight of 459.47 g/mol. Its IUPAC name is (E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-fluoro-3-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-fluoro-3-methoxyphenyl]prop-2-enoic acid
PubChem CID155541236
Molecular FormulaC24H24F3N3O3
Molecular Weight459.47 g/mol
Exact Mass459.18
IUPAC Name(E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-fluoro-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1c([C@@H]2c3ccc4[nH]ncc4c3C[C@@H](C)N2CC(C)(F)F)ccc(/C=C/C(=O)O)c1F
InChIInChI=1S/C24H24F3N3O3/c1-13-10-17-15(7-8-19-18(17)11-28-29-19)22(30(13)12-24(2,26)27)16-6-4-14(5-9-20(31)32)21(25)23(16)33-3/h4-9,11,13,22H,10,12H2,1-3H3,(H,28,29)(H,31,32)/b9-5+/t13-,22+/m1/s1
InChIKeyJEIAHMFXVQYONO-WLXWTCBRSA-N
XLogP4.80
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-fluoro-3-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-fluoro-3-methoxyphenyl]prop-2-enoic acid (CID 155541236) is (E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-fluoro-3-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-fluoro-3-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-fluoro-3-methoxyphenyl]prop-2-enoic acid is COc1c([C@@H]2c3ccc4[nH]ncc4c3C[C@@H](C)N2CC(C)(F)F)ccc(/C=C/C(=O)O)c1F.
What is the InChIKey of (E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-fluoro-3-methoxyphenyl]prop-2-enoic acid?
The InChIKey is JEIAHMFXVQYONO-WLXWTCBRSA-N. The full InChI is InChI=1S/C24H24F3N3O3/c1-13-10-17-15(7-8-19-18(17)11-28-29-19)22(30(13)12-24(2,26)27)16-6-4-14(5-9-20(31)32)21(25)23(16)33-3/h4-9,11,13,22H,10,12H2,1-3H3,(H,28,29)(H,31,32)/b9-5+/t13-,22+/m1/s1.
What are the key properties of (E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-fluoro-3-methoxyphenyl]prop-2-enoic acid?
(E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-fluoro-3-methoxyphenyl]prop-2-enoic acid has a molecular weight of 459.47 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-fluoro-3-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 155541236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).