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

C23H19ClFN3O5 — CID 66654712

IUPAC2-[4-chloro-2-[(1S)-6-fluoro-2-(pyrimidin-5-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1[C@@H]1c2ccc(F)cc2CCN1C(=O)OCc1cncnc1
InChIInChI=1S/C23H19ClFN3O5/c24-16-1-4-20(32-12-21(29)30)19(8-16)22-18-3-2-17(25)7-15(18)5-6-28(22)23(31)33-11-14-9-26-13-27-10-14/h1-4,7-10,13,22H,5-6,11-12H2,(H,29,30)/t22-/m0/s1
InChIKeyKIYUZWSSNBLYSA-QFIPXVFZSA-N
MW471.87 g/mol
LogP4.02
Rot. Bonds6

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

2-[4-chloro-2-[(1S)-6-fluoro-2-(pyrimidin-5-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 66654712) has the molecular formula C23H19ClFN3O5 and a molecular weight of 471.87 g/mol. Its IUPAC name is 2-[4-chloro-2-[(1S)-6-fluoro-2-(pyrimidin-5-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[(1S)-6-fluoro-2-(pyrimidin-5-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
PubChem CID66654712
Molecular FormulaC23H19ClFN3O5
Molecular Weight471.87 g/mol
Exact Mass471.10
IUPAC Name2-[4-chloro-2-[(1S)-6-fluoro-2-(pyrimidin-5-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1[C@@H]1c2ccc(F)cc2CCN1C(=O)OCc1cncnc1
InChIInChI=1S/C23H19ClFN3O5/c24-16-1-4-20(32-12-21(29)30)19(8-16)22-18-3-2-17(25)7-15(18)5-6-28(22)23(31)33-11-14-9-26-13-27-10-14/h1-4,7-10,13,22H,5-6,11-12H2,(H,29,30)/t22-/m0/s1
InChIKeyKIYUZWSSNBLYSA-QFIPXVFZSA-N
XLogP4.02
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.87
LogP ≤ 54.02
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)-6-fluoro-2-(pyrimidin-5-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[(1S)-6-fluoro-2-(pyrimidin-5-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 66654712) is 2-[4-chloro-2-[(1S)-6-fluoro-2-(pyrimidin-5-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[(1S)-6-fluoro-2-(pyrimidin-5-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[(1S)-6-fluoro-2-(pyrimidin-5-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1[C@@H]1c2ccc(F)cc2CCN1C(=O)OCc1cncnc1.
What is the InChIKey of 2-[4-chloro-2-[(1S)-6-fluoro-2-(pyrimidin-5-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is KIYUZWSSNBLYSA-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H19ClFN3O5/c24-16-1-4-20(32-12-21(29)30)19(8-16)22-18-3-2-17(25)7-15(18)5-6-28(22)23(31)33-11-14-9-26-13-27-10-14/h1-4,7-10,13,22H,5-6,11-12H2,(H,29,30)/t22-/m0/s1.
What are the key properties of 2-[4-chloro-2-[(1S)-6-fluoro-2-(pyrimidin-5-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[(1S)-6-fluoro-2-(pyrimidin-5-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 471.87 g/mol, XLogP of 4.02, 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)-6-fluoro-2-(pyrimidin-5-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 66654712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).