methyl 3-[8-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoate

C29H21F3N4O3 — CID 118928823

IUPACmethyl 3-[8-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)c3cnccc23)c1
InChIInChI=1S/C29H21F3N4O3/c1-39-28(38)19-7-5-6-18(14-19)22-11-10-20(24-16-33-13-12-23(22)24)15-34-27(37)25-17-35-36(26(25)29(30,31)32)21-8-3-2-4-9-21/h2-14,16-17H,15H2,1H3,(H,34,37)
InChIKeyQLCFVLARAZTQCI-UHFFFAOYSA-N
MW530.51 g/mol
LogP5.82
Rot. Bonds6

About methyl 3-[8-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoate

methyl 3-[8-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoate (PubChem CID 118928823) has the molecular formula C29H21F3N4O3 and a molecular weight of 530.51 g/mol. Its IUPAC name is methyl 3-[8-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[8-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoate
PubChem CID118928823
Molecular FormulaC29H21F3N4O3
Molecular Weight530.51 g/mol
Exact Mass530.16
IUPAC Namemethyl 3-[8-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)c3cnccc23)c1
InChIInChI=1S/C29H21F3N4O3/c1-39-28(38)19-7-5-6-18(14-19)22-11-10-20(24-16-33-13-12-23(22)24)15-34-27(37)25-17-35-36(26(25)29(30,31)32)21-8-3-2-4-9-21/h2-14,16-17H,15H2,1H3,(H,34,37)
InChIKeyQLCFVLARAZTQCI-UHFFFAOYSA-N
XLogP5.82
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.51
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoate?
The IUPAC name of methyl 3-[8-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoate (CID 118928823) is methyl 3-[8-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoate.
What is the SMILES notation for methyl 3-[8-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoate?
The canonical SMILES for methyl 3-[8-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoate is COC(=O)c1cccc(-c2ccc(CNC(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)c3cnccc23)c1.
What is the InChIKey of methyl 3-[8-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoate?
The InChIKey is QLCFVLARAZTQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N4O3/c1-39-28(38)19-7-5-6-18(14-19)22-11-10-20(24-16-33-13-12-23(22)24)15-34-27(37)25-17-35-36(26(25)29(30,31)32)21-8-3-2-4-9-21/h2-14,16-17H,15H2,1H3,(H,34,37).
What are the key properties of methyl 3-[8-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoate?
methyl 3-[8-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoate has a molecular weight of 530.51 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[8-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoate is sourced from PubChem (CID 118928823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).