3-[2-[1-(2,6-difluoro-4H-pyridin-4-id-3-yl)isoquinolin-3-yl]propan-2-yl]isoquinoline-1-carboxylic acid;platinum

C27H18F2N3O2Pt- — CID 91865556

IUPAC3-[2-[1-(2,6-difluoro-4H-pyridin-4-id-3-yl)isoquinolin-3-yl]propan-2-yl]isoquinoline-1-carboxylic acid;platinum
SMILESCC(C)(c1cc2ccccc2c(C(=O)O)n1)c1cc2ccccc2c(-c2[c-]cc(F)nc2F)n1.[Pt]
InChIInChI=1S/C27H18F2N3O2.Pt/c1-27(2,21-14-16-8-4-6-10-18(16)24(31-21)26(33)34)20-13-15-7-3-5-9-17(15)23(30-20)19-11-12-22(28)32-25(19)29;/h3-10,12-14H,1-2H3,(H,33,34);/q-1;
InChIKeyOAXSNJLZTUUJIB-UHFFFAOYSA-N
MW649.53 g/mol
LogP5.94
Rot. Bonds4

About 3-[2-[1-(2,6-difluoro-4H-pyridin-4-id-3-yl)isoquinolin-3-yl]propan-2-yl]isoquinoline-1-carboxylic acid;platinum

3-[2-[1-(2,6-difluoro-4H-pyridin-4-id-3-yl)isoquinolin-3-yl]propan-2-yl]isoquinoline-1-carboxylic acid;platinum (PubChem CID 91865556) has the molecular formula C27H18F2N3O2Pt- and a molecular weight of 649.53 g/mol. Its IUPAC name is 3-[2-[1-(2,6-difluoro-4H-pyridin-4-id-3-yl)isoquinolin-3-yl]propan-2-yl]isoquinoline-1-carboxylic acid;platinum.

Molecular Properties

Compound Name3-[2-[1-(2,6-difluoro-4H-pyridin-4-id-3-yl)isoquinolin-3-yl]propan-2-yl]isoquinoline-1-carboxylic acid;platinum
PubChem CID91865556
Molecular FormulaC27H18F2N3O2Pt-
Molecular Weight649.53 g/mol
Exact Mass649.10
IUPAC Name3-[2-[1-(2,6-difluoro-4H-pyridin-4-id-3-yl)isoquinolin-3-yl]propan-2-yl]isoquinoline-1-carboxylic acid;platinum
SMILESCC(C)(c1cc2ccccc2c(C(=O)O)n1)c1cc2ccccc2c(-c2[c-]cc(F)nc2F)n1.[Pt]
InChIInChI=1S/C27H18F2N3O2.Pt/c1-27(2,21-14-16-8-4-6-10-18(16)24(31-21)26(33)34)20-13-15-7-3-5-9-17(15)23(30-20)19-11-12-22(28)32-25(19)29;/h3-10,12-14H,1-2H3,(H,33,34);/q-1;
InChIKeyOAXSNJLZTUUJIB-UHFFFAOYSA-N
XLogP5.94
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.53
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 3-[2-[1-(2,6-difluoro-4H-pyridin-4-id-3-yl)isoquinolin-3-yl]propan-2-yl]isoquinoline-1-carboxylic acid;platinum with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(2,6-difluoro-4H-pyridin-4-id-3-yl)isoquinolin-3-yl]propan-2-yl]isoquinoline-1-carboxylic acid;platinum?
The IUPAC name of 3-[2-[1-(2,6-difluoro-4H-pyridin-4-id-3-yl)isoquinolin-3-yl]propan-2-yl]isoquinoline-1-carboxylic acid;platinum (CID 91865556) is 3-[2-[1-(2,6-difluoro-4H-pyridin-4-id-3-yl)isoquinolin-3-yl]propan-2-yl]isoquinoline-1-carboxylic acid;platinum.
What is the SMILES notation for 3-[2-[1-(2,6-difluoro-4H-pyridin-4-id-3-yl)isoquinolin-3-yl]propan-2-yl]isoquinoline-1-carboxylic acid;platinum?
The canonical SMILES for 3-[2-[1-(2,6-difluoro-4H-pyridin-4-id-3-yl)isoquinolin-3-yl]propan-2-yl]isoquinoline-1-carboxylic acid;platinum is CC(C)(c1cc2ccccc2c(C(=O)O)n1)c1cc2ccccc2c(-c2[c-]cc(F)nc2F)n1.[Pt].
What is the InChIKey of 3-[2-[1-(2,6-difluoro-4H-pyridin-4-id-3-yl)isoquinolin-3-yl]propan-2-yl]isoquinoline-1-carboxylic acid;platinum?
The InChIKey is OAXSNJLZTUUJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F2N3O2.Pt/c1-27(2,21-14-16-8-4-6-10-18(16)24(31-21)26(33)34)20-13-15-7-3-5-9-17(15)23(30-20)19-11-12-22(28)32-25(19)29;/h3-10,12-14H,1-2H3,(H,33,34);/q-1;.
What are the key properties of 3-[2-[1-(2,6-difluoro-4H-pyridin-4-id-3-yl)isoquinolin-3-yl]propan-2-yl]isoquinoline-1-carboxylic acid;platinum?
3-[2-[1-(2,6-difluoro-4H-pyridin-4-id-3-yl)isoquinolin-3-yl]propan-2-yl]isoquinoline-1-carboxylic acid;platinum has a molecular weight of 649.53 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(2,6-difluoro-4H-pyridin-4-id-3-yl)isoquinolin-3-yl]propan-2-yl]isoquinoline-1-carboxylic acid;platinum is sourced from PubChem (CID 91865556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).