4-[2-[(1S)-2-[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid

C34H33ClFN5O5 — CID 159497308

IUPAC4-[2-[(1S)-2-[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
SMILESCOC1CCN(c2cccc3c2CCN(C(=O)c2cnn(-c4cccc(Cl)c4F)c2N)[C@@H]3C(=O)Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C34H33ClFN5O5/c1-46-22-12-15-39(16-13-22)27-6-2-4-24-23(27)14-17-40(31(24)29(42)18-20-8-10-21(11-9-20)34(44)45)33(43)25-19-38-41(32(25)37)28-7-3-5-26(35)30(28)36/h2-11,19,22,31H,12-18,37H2,1H3,(H,44,45)/t31-/m0/s1
InChIKeyLYYFUQZZHOBWBU-HKBQPEDESA-N
MW646.12 g/mol
LogP5.11
Rot. Bonds8

About 4-[2-[(1S)-2-[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid

4-[2-[(1S)-2-[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid (PubChem CID 159497308) has the molecular formula C34H33ClFN5O5 and a molecular weight of 646.12 g/mol. Its IUPAC name is 4-[2-[(1S)-2-[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(1S)-2-[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
PubChem CID159497308
Molecular FormulaC34H33ClFN5O5
Molecular Weight646.12 g/mol
Exact Mass645.22
IUPAC Name4-[2-[(1S)-2-[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
SMILESCOC1CCN(c2cccc3c2CCN(C(=O)c2cnn(-c4cccc(Cl)c4F)c2N)[C@@H]3C(=O)Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C34H33ClFN5O5/c1-46-22-12-15-39(16-13-22)27-6-2-4-24-23(27)14-17-40(31(24)29(42)18-20-8-10-21(11-9-20)34(44)45)33(43)25-19-38-41(32(25)37)28-7-3-5-26(35)30(28)36/h2-11,19,22,31H,12-18,37H2,1H3,(H,44,45)/t31-/m0/s1
InChIKeyLYYFUQZZHOBWBU-HKBQPEDESA-N
XLogP5.11
TPSA130.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.12
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[2-[(1S)-2-[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid with MolForge

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Related Compounds

4-[2-[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
CID 158943921
4-[2-[(1R)-2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
CID 157165388
4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
CID 158712537
6-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 160573321
4-[2-[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
CID 153119512
4-[[2-[2-(3-chloro-2-fluorophenyl)-1,3-oxazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 121348778
1-[2-[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[4-(dimethylamino)piperidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-[4-(2-ethyltetrazol-5-yl)phenyl]ethanone
CID 147413584
4-[2-[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
CID 159148894
4-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[(1-methylpiperidin-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
CID 159774633
4-[2-[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
CID 161022780
N-(4-carbamoylphenyl)-2-[1-(3-chloro-2-fluorophenyl)-4,5-dihydrotriazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 123564578
4-[[(1S)-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 121348795

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S)-2-[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[(1S)-2-[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid (CID 159497308) is 4-[2-[(1S)-2-[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(1S)-2-[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[(1S)-2-[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid is COC1CCN(c2cccc3c2CCN(C(=O)c2cnn(-c4cccc(Cl)c4F)c2N)[C@@H]3C(=O)Cc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[2-[(1S)-2-[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?
The InChIKey is LYYFUQZZHOBWBU-HKBQPEDESA-N. The full InChI is InChI=1S/C34H33ClFN5O5/c1-46-22-12-15-39(16-13-22)27-6-2-4-24-23(27)14-17-40(31(24)29(42)18-20-8-10-21(11-9-20)34(44)45)33(43)25-19-38-41(32(25)37)28-7-3-5-26(35)30(28)36/h2-11,19,22,31H,12-18,37H2,1H3,(H,44,45)/t31-/m0/s1.
What are the key properties of 4-[2-[(1S)-2-[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?
4-[2-[(1S)-2-[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid has a molecular weight of 646.12 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S)-2-[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 159497308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).