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

C27H22ClF2N3O5 — CID 66654325

IUPAC2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(1-methylindazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESCn1nc(COC(=O)N2CCc3c(ccc(F)c3F)[C@H]2c2cc(Cl)ccc2OCC(=O)O)c2ccccc21
InChIInChI=1S/C27H22ClF2N3O5/c1-32-22-5-3-2-4-18(22)21(31-32)13-38-27(36)33-11-10-16-17(7-8-20(29)25(16)30)26(33)19-12-15(28)6-9-23(19)37-14-24(34)35/h2-9,12,26H,10-11,13-14H2,1H3,(H,34,35)/t26-/m0/s1
InChIKeyLYCGRDONTJMJTG-SANMLTNESA-N
MW541.94 g/mol
LogP5.25
Rot. Bonds6

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

2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(1-methylindazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 66654325) has the molecular formula C27H22ClF2N3O5 and a molecular weight of 541.94 g/mol. Its IUPAC name is 2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(1-methylindazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(1-methylindazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
PubChem CID66654325
Molecular FormulaC27H22ClF2N3O5
Molecular Weight541.94 g/mol
Exact Mass541.12
IUPAC Name2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(1-methylindazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESCn1nc(COC(=O)N2CCc3c(ccc(F)c3F)[C@H]2c2cc(Cl)ccc2OCC(=O)O)c2ccccc21
InChIInChI=1S/C27H22ClF2N3O5/c1-32-22-5-3-2-4-18(22)21(31-32)13-38-27(36)33-11-10-16-17(7-8-20(29)25(16)30)26(33)19-12-15(28)6-9-23(19)37-14-24(34)35/h2-9,12,26H,10-11,13-14H2,1H3,(H,34,35)/t26-/m0/s1
InChIKeyLYCGRDONTJMJTG-SANMLTNESA-N
XLogP5.25
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.94
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(1-methylindazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(3-fluorophenyl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654127
2-[2-[(1S)-2-(1,3-benzoxazol-2-ylmethoxycarbonyl)-5,6-difluoro-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid
CID 66656312
2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654575
2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(4-methylpyrazol-1-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66653785
2-[4-chloro-2-[2-[(4-fluorophenyl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654139
2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387705
1-[2-(carboxymethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 66654330
2-[4-chloro-2-[(1S)-6-fluoro-2-(pyrimidin-4-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654455
2-[4-chloro-2-(2-phenyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl)phenoxy]acetic acid
CID 90022085
benzyl 1-[2-(2-amino-2-hydroxyiminoethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 123173361
2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid
CID 66654165
2-[4-chloro-2-[5-[(2-chlorophenyl)methoxycarbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid
CID 72948154

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(1-methylindazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(1-methylindazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 66654325) is 2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(1-methylindazol-3-yl)methoxycarbonyl]-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-[(1-methylindazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(1-methylindazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is Cn1nc(COC(=O)N2CCc3c(ccc(F)c3F)[C@H]2c2cc(Cl)ccc2OCC(=O)O)c2ccccc21.
What is the InChIKey of 2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(1-methylindazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is LYCGRDONTJMJTG-SANMLTNESA-N. The full InChI is InChI=1S/C27H22ClF2N3O5/c1-32-22-5-3-2-4-18(22)21(31-32)13-38-27(36)33-11-10-16-17(7-8-20(29)25(16)30)26(33)19-12-15(28)6-9-23(19)37-14-24(34)35/h2-9,12,26H,10-11,13-14H2,1H3,(H,34,35)/t26-/m0/s1.
What are the key properties of 2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(1-methylindazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(1-methylindazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 541.94 g/mol, XLogP of 5.25, 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-[(1-methylindazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 66654325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).