2-[4-chloro-2-[(1S)-6-fluoro-2-[3-(4-fluoroindazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

C27H22ClF2N3O4 — CID 118387297

IUPAC2-[4-chloro-2-[(1S)-6-fluoro-2-[3-(4-fluoroindazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1[C@@H]1c2ccc(F)cc2CCN1C(=O)CCn1ncc2c(F)cccc21
InChIInChI=1S/C27H22ClF2N3O4/c28-17-4-7-24(37-15-26(35)36)20(13-17)27-19-6-5-18(29)12-16(19)8-10-32(27)25(34)9-11-33-23-3-1-2-22(30)21(23)14-31-33/h1-7,12-14,27H,8-11,15H2,(H,35,36)/t27-/m0/s1
InChIKeyQBBYFWXDTWLVRP-MHZLTWQESA-N
MW525.94 g/mol
LogP5.00
Rot. Bonds7

About 2-[4-chloro-2-[(1S)-6-fluoro-2-[3-(4-fluoroindazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

2-[4-chloro-2-[(1S)-6-fluoro-2-[3-(4-fluoroindazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 118387297) has the molecular formula C27H22ClF2N3O4 and a molecular weight of 525.94 g/mol. Its IUPAC name is 2-[4-chloro-2-[(1S)-6-fluoro-2-[3-(4-fluoroindazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[(1S)-6-fluoro-2-[3-(4-fluoroindazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
PubChem CID118387297
Molecular FormulaC27H22ClF2N3O4
Molecular Weight525.94 g/mol
Exact Mass525.13
IUPAC Name2-[4-chloro-2-[(1S)-6-fluoro-2-[3-(4-fluoroindazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1[C@@H]1c2ccc(F)cc2CCN1C(=O)CCn1ncc2c(F)cccc21
InChIInChI=1S/C27H22ClF2N3O4/c28-17-4-7-24(37-15-26(35)36)20(13-17)27-19-6-5-18(29)12-16(19)8-10-32(27)25(34)9-11-33-23-3-1-2-22(30)21(23)14-31-33/h1-7,12-14,27H,8-11,15H2,(H,35,36)/t27-/m0/s1
InChIKeyQBBYFWXDTWLVRP-MHZLTWQESA-N
XLogP5.00
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.94
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-chloro-2-[2-[3-(7-fluoroindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid
CID 66654512
2-[4-chloro-2-[2-[(1R,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66656224
2-[4-chloro-2-[6-fluoro-2-[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66656399
2-[4-chloro-2-[2-[2-[(5-fluoro-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387315
2-[4-chloro-2-[2-[3-(2-methylindol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387444
2-[4-chloro-2-[(1S)-6-fluoro-2-(pyrimidin-4-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654455
1-[2-(carboxymethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 66654330
2-[4-chloro-2-[2-[2-[(2-chloro-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387333
2-[4-chloro-2-[2-[2-[(5,6-dimethoxy-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387506
2-[4-chloro-2-[2-[2-(4-chlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654621
2-[4-chloro-2-[(1S)-2-[2-(2-ethyl-5-methylpyrazol-3-yl)ethoxycarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654454
2-[4-chloro-2-[(1S)-2-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654578

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(1S)-6-fluoro-2-[3-(4-fluoroindazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[(1S)-6-fluoro-2-[3-(4-fluoroindazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 118387297) is 2-[4-chloro-2-[(1S)-6-fluoro-2-[3-(4-fluoroindazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[(1S)-6-fluoro-2-[3-(4-fluoroindazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[(1S)-6-fluoro-2-[3-(4-fluoroindazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1[C@@H]1c2ccc(F)cc2CCN1C(=O)CCn1ncc2c(F)cccc21.
What is the InChIKey of 2-[4-chloro-2-[(1S)-6-fluoro-2-[3-(4-fluoroindazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is QBBYFWXDTWLVRP-MHZLTWQESA-N. The full InChI is InChI=1S/C27H22ClF2N3O4/c28-17-4-7-24(37-15-26(35)36)20(13-17)27-19-6-5-18(29)12-16(19)8-10-32(27)25(34)9-11-33-23-3-1-2-22(30)21(23)14-31-33/h1-7,12-14,27H,8-11,15H2,(H,35,36)/t27-/m0/s1.
What are the key properties of 2-[4-chloro-2-[(1S)-6-fluoro-2-[3-(4-fluoroindazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[(1S)-6-fluoro-2-[3-(4-fluoroindazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 525.94 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(1S)-6-fluoro-2-[3-(4-fluoroindazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 118387297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).