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

C31H22ClFN6O4 — CID 159148894

IUPAC4-[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
SMILESO=C(O)c1ccc(CC(=O)[C@H]2c3cccc(-c4cncnc4)c3CCN2C(=O)c2cn(-c3cccc(Cl)c3F)nn2)cc1
InChIInChI=1S/C31H22ClFN6O4/c32-24-5-2-6-26(28(24)33)39-16-25(36-37-39)30(41)38-12-11-22-21(20-14-34-17-35-15-20)3-1-4-23(22)29(38)27(40)13-18-7-9-19(10-8-18)31(42)43/h1-10,14-17,29H,11-13H2,(H,42,43)/t29-/m1/s1
InChIKeyKJAJMIAVLHCMNI-GDLZYMKVSA-N
MW597.01 g/mol
LogP4.77
Rot. Bonds7

About 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

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 (PubChem CID 159148894) has the molecular formula C31H22ClFN6O4 and a molecular weight of 597.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID159148894
Molecular FormulaC31H22ClFN6O4
Molecular Weight597.01 g/mol
Exact Mass596.14
IUPAC Name4-[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
SMILESO=C(O)c1ccc(CC(=O)[C@H]2c3cccc(-c4cncnc4)c3CCN2C(=O)c2cn(-c3cccc(Cl)c3F)nn2)cc1
InChIInChI=1S/C31H22ClFN6O4/c32-24-5-2-6-26(28(24)33)39-16-25(36-37-39)30(41)38-12-11-22-21(20-14-34-17-35-15-20)3-1-4-23(22)29(38)27(40)13-18-7-9-19(10-8-18)31(42)43/h1-10,14-17,29H,11-13H2,(H,42,43)/t29-/m1/s1
InChIKeyKJAJMIAVLHCMNI-GDLZYMKVSA-N
XLogP4.77
TPSA131.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.01
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1ccc(CC(=O)[C@H]2c3cccc(-c4cncnc4)c3CCN2C(=O)c2cn(-c3cccc(Cl)c3F)nn2)cc1.
What is the InChIKey of 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?
The InChIKey is KJAJMIAVLHCMNI-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H22ClFN6O4/c32-24-5-2-6-26(28(24)33)39-16-25(36-37-39)30(41)38-12-11-22-21(20-14-34-17-35-15-20)3-1-4-23(22)29(38)27(40)13-18-7-9-19(10-8-18)31(42)43/h1-10,14-17,29H,11-13H2,(H,42,43)/t29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 597.01 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159148894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).