2-[4-chloro-2-[(1S)-5,6-difluoro-2-(pyrazin-2-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

C23H18ClF2N3O5 — CID 66654246

IUPAC2-[4-chloro-2-[(1S)-5,6-difluoro-2-(pyrazin-2-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1[C@@H]1c2ccc(F)c(F)c2CCN1C(=O)OCc1cnccn1
InChIInChI=1S/C23H18ClF2N3O5/c24-13-1-4-19(33-12-20(30)31)17(9-13)22-16-2-3-18(25)21(26)15(16)5-8-29(22)23(32)34-11-14-10-27-6-7-28-14/h1-4,6-7,9-10,22H,5,8,11-12H2,(H,30,31)/t22-/m0/s1
InChIKeyLKCMSZZDKASZOD-QFIPXVFZSA-N
MW489.86 g/mol
LogP4.16
Rot. Bonds6

About 2-[4-chloro-2-[(1S)-5,6-difluoro-2-(pyrazin-2-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

2-[4-chloro-2-[(1S)-5,6-difluoro-2-(pyrazin-2-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 66654246) has the molecular formula C23H18ClF2N3O5 and a molecular weight of 489.86 g/mol. Its IUPAC name is 2-[4-chloro-2-[(1S)-5,6-difluoro-2-(pyrazin-2-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[(1S)-5,6-difluoro-2-(pyrazin-2-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
PubChem CID66654246
Molecular FormulaC23H18ClF2N3O5
Molecular Weight489.86 g/mol
Exact Mass489.09
IUPAC Name2-[4-chloro-2-[(1S)-5,6-difluoro-2-(pyrazin-2-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1[C@@H]1c2ccc(F)c(F)c2CCN1C(=O)OCc1cnccn1
InChIInChI=1S/C23H18ClF2N3O5/c24-13-1-4-19(33-12-20(30)31)17(9-13)22-16-2-3-18(25)21(26)15(16)5-8-29(22)23(32)34-11-14-10-27-6-7-28-14/h1-4,6-7,9-10,22H,5,8,11-12H2,(H,30,31)/t22-/m0/s1
InChIKeyLKCMSZZDKASZOD-QFIPXVFZSA-N
XLogP4.16
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.86
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(1S)-5,6-difluoro-2-(pyrazin-2-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[(1S)-5,6-difluoro-2-(pyrazin-2-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 66654246) is 2-[4-chloro-2-[(1S)-5,6-difluoro-2-(pyrazin-2-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[(1S)-5,6-difluoro-2-(pyrazin-2-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[(1S)-5,6-difluoro-2-(pyrazin-2-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1[C@@H]1c2ccc(F)c(F)c2CCN1C(=O)OCc1cnccn1.
What is the InChIKey of 2-[4-chloro-2-[(1S)-5,6-difluoro-2-(pyrazin-2-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is LKCMSZZDKASZOD-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H18ClF2N3O5/c24-13-1-4-19(33-12-20(30)31)17(9-13)22-16-2-3-18(25)21(26)15(16)5-8-29(22)23(32)34-11-14-10-27-6-7-28-14/h1-4,6-7,9-10,22H,5,8,11-12H2,(H,30,31)/t22-/m0/s1.
What are the key properties of 2-[4-chloro-2-[(1S)-5,6-difluoro-2-(pyrazin-2-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[(1S)-5,6-difluoro-2-(pyrazin-2-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 489.86 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(1S)-5,6-difluoro-2-(pyrazin-2-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 66654246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).