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

C23H21ClFN3O5 — CID 66654084

IUPAC2-[4-chloro-2-[(1S)-6-fluoro-2-[(4-methylpyrazol-1-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESCc1cnn(COC(=O)N2CCc3cc(F)ccc3[C@H]2c2cc(Cl)ccc2OCC(=O)O)c1
InChIInChI=1S/C23H21ClFN3O5/c1-14-10-26-27(11-14)13-33-23(31)28-7-6-15-8-17(25)3-4-18(15)22(28)19-9-16(24)2-5-20(19)32-12-21(29)30/h2-5,8-11,22H,6-7,12-13H2,1H3,(H,29,30)/t22-/m0/s1
InChIKeyMSXNNJXHURAWRV-QFIPXVFZSA-N
MW473.89 g/mol
LogP4.19
Rot. Bonds6

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

2-[4-chloro-2-[(1S)-6-fluoro-2-[(4-methylpyrazol-1-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 66654084) has the molecular formula C23H21ClFN3O5 and a molecular weight of 473.89 g/mol. Its IUPAC name is 2-[4-chloro-2-[(1S)-6-fluoro-2-[(4-methylpyrazol-1-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[(1S)-6-fluoro-2-[(4-methylpyrazol-1-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
PubChem CID66654084
Molecular FormulaC23H21ClFN3O5
Molecular Weight473.89 g/mol
Exact Mass473.12
IUPAC Name2-[4-chloro-2-[(1S)-6-fluoro-2-[(4-methylpyrazol-1-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESCc1cnn(COC(=O)N2CCc3cc(F)ccc3[C@H]2c2cc(Cl)ccc2OCC(=O)O)c1
InChIInChI=1S/C23H21ClFN3O5/c1-14-10-26-27(11-14)13-33-23(31)28-7-6-15-8-17(25)3-4-18(15)22(28)19-9-16(24)2-5-20(19)32-12-21(29)30/h2-5,8-11,22H,6-7,12-13H2,1H3,(H,29,30)/t22-/m0/s1
InChIKeyMSXNNJXHURAWRV-QFIPXVFZSA-N
XLogP4.19
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.89
LogP ≤ 54.19
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-[(4-methylpyrazol-1-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[(1S)-6-fluoro-2-[(4-methylpyrazol-1-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 66654084) is 2-[4-chloro-2-[(1S)-6-fluoro-2-[(4-methylpyrazol-1-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[(1S)-6-fluoro-2-[(4-methylpyrazol-1-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[(1S)-6-fluoro-2-[(4-methylpyrazol-1-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is Cc1cnn(COC(=O)N2CCc3cc(F)ccc3[C@H]2c2cc(Cl)ccc2OCC(=O)O)c1.
What is the InChIKey of 2-[4-chloro-2-[(1S)-6-fluoro-2-[(4-methylpyrazol-1-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is MSXNNJXHURAWRV-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H21ClFN3O5/c1-14-10-26-27(11-14)13-33-23(31)28-7-6-15-8-17(25)3-4-18(15)22(28)19-9-16(24)2-5-20(19)32-12-21(29)30/h2-5,8-11,22H,6-7,12-13H2,1H3,(H,29,30)/t22-/m0/s1.
What are the key properties of 2-[4-chloro-2-[(1S)-6-fluoro-2-[(4-methylpyrazol-1-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[(1S)-6-fluoro-2-[(4-methylpyrazol-1-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 473.89 g/mol, XLogP of 4.19, 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-[(4-methylpyrazol-1-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 66654084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).