1-(N-[3-(2,6-difluoro-3-pyridinyl)isoquinolin-1-yl]anilino)isoquinoline-3-carboxylic acid

C30H18F2N4O2 — CID 59399380

About 1-(N-[3-(2,6-difluoro-3-pyridinyl)isoquinolin-1-yl]anilino)isoquinoline-3-carboxylic acid

1-(N-[3-(2,6-difluoro-3-pyridinyl)isoquinolin-1-yl]anilino)isoquinoline-3-carboxylic acid (PubChem CID 59399380) has the molecular formula C30H18F2N4O2 and a molecular weight of 504.50 g/mol. Its IUPAC name is 1-(N-[3-(2,6-difluoro-3-pyridinyl)isoquinolin-1-yl]anilino)isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(N-[3-(2,6-difluoro-3-pyridinyl)isoquinolin-1-yl]anilino)isoquinoline-3-carboxylic acid
• PubChem CID: 59399380
• Molecular Formula: C30H18F2N4O2
• Molecular Weight: 504.50 g/mol
• Exact Mass: 504.14
• IUPAC Name: 1-(N-[3-(2,6-difluoro-3-pyridinyl)isoquinolin-1-yl]anilino)isoquinoline-3-carboxylic acid
• SMILES: O=C(O)c1cc2ccccc2c(N(c2ccccc2)c2nc(-c3ccc(F)nc3F)cc3ccccc23)n1
• InChI: InChI=1S/C30H18F2N4O2/c31-26-15-14-23(27(32)35-26)24-16-18-8-4-6-12-21(18)28(33-24)36(20-10-2-1-3-11-20)29-22-13-7-5-9-19(22)17-25(34-29)30(37)38/h1-17H,(H,37,38)
• InChIKey: QJPJFTPFXGTXLY-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 79.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.50
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(N-[3-(2,6-difluoro-3-pyridinyl)isoquinolin-1-yl]anilino)isoquinoline-3-carboxylic acid?

The IUPAC name of 1-(N-[3-(2,6-difluoro-3-pyridinyl)isoquinolin-1-yl]anilino)isoquinoline-3-carboxylic acid (CID 59399380) is 1-(N-[3-(2,6-difluoro-3-pyridinyl)isoquinolin-1-yl]anilino)isoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-(N-[3-(2,6-difluoro-3-pyridinyl)isoquinolin-1-yl]anilino)isoquinoline-3-carboxylic acid?

The canonical SMILES for 1-(N-[3-(2,6-difluoro-3-pyridinyl)isoquinolin-1-yl]anilino)isoquinoline-3-carboxylic acid is O=C(O)c1cc2ccccc2c(N(c2ccccc2)c2nc(-c3ccc(F)nc3F)cc3ccccc23)n1.

What is the InChIKey of 1-(N-[3-(2,6-difluoro-3-pyridinyl)isoquinolin-1-yl]anilino)isoquinoline-3-carboxylic acid?

The InChIKey is QJPJFTPFXGTXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18F2N4O2/c31-26-15-14-23(27(32)35-26)24-16-18-8-4-6-12-21(18)28(33-24)36(20-10-2-1-3-11-20)29-22-13-7-5-9-19(22)17-25(34-29)30(37)38/h1-17H,(H,37,38).

What are the key properties of 1-(N-[3-(2,6-difluoro-3-pyridinyl)isoquinolin-1-yl]anilino)isoquinoline-3-carboxylic acid?

1-(N-[3-(2,6-difluoro-3-pyridinyl)isoquinolin-1-yl]anilino)isoquinoline-3-carboxylic acid has a molecular weight of 504.50 g/mol, XLogP of 7.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(N-[3-(2,6-difluoro-3-pyridinyl)isoquinolin-1-yl]anilino)isoquinoline-3-carboxylic acid is sourced from PubChem (CID 59399380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).