1-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]isoquinoline-5-carboxamide

C26H19ClFN5O — CID 163272192

IUPAC1-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]isoquinoline-5-carboxamide
SMILESCc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c1cccc2c(N)nccc12
InChIInChI=1S/C26H19ClFN5O/c1-14-8-9-18-16(11-13-31-25(18)32-21-7-3-6-20(27)22(21)28)23(14)33-26(34)19-5-2-4-17-15(19)10-12-30-24(17)29/h2-13H,1H3,(H2,29,30)(H,31,32)(H,33,34)
InChIKeyOVWQHVKYCOCTEP-UHFFFAOYSA-N
MW471.92 g/mol
LogP6.46
Rot. Bonds4

About 1-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]isoquinoline-5-carboxamide

1-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]isoquinoline-5-carboxamide (PubChem CID 163272192) has the molecular formula C26H19ClFN5O and a molecular weight of 471.92 g/mol. Its IUPAC name is 1-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]isoquinoline-5-carboxamide.

Molecular Properties

Compound Name1-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]isoquinoline-5-carboxamide
PubChem CID163272192
Molecular FormulaC26H19ClFN5O
Molecular Weight471.92 g/mol
Exact Mass471.13
IUPAC Name1-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]isoquinoline-5-carboxamide
SMILESCc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c1cccc2c(N)nccc12
InChIInChI=1S/C26H19ClFN5O/c1-14-8-9-18-16(11-13-31-25(18)32-21-7-3-6-20(27)22(21)28)23(14)33-26(34)19-5-2-4-17-15(19)10-12-30-24(17)29/h2-13H,1H3,(H2,29,30)(H,31,32)(H,33,34)
InChIKeyOVWQHVKYCOCTEP-UHFFFAOYSA-N
XLogP6.46
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.92
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]isoquinoline-5-carboxamide 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 1-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]isoquinoline-5-carboxamide?
The IUPAC name of 1-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]isoquinoline-5-carboxamide (CID 163272192) is 1-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]isoquinoline-5-carboxamide.
What is the SMILES notation for 1-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]isoquinoline-5-carboxamide?
The canonical SMILES for 1-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]isoquinoline-5-carboxamide is Cc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c1cccc2c(N)nccc12.
What is the InChIKey of 1-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]isoquinoline-5-carboxamide?
The InChIKey is OVWQHVKYCOCTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFN5O/c1-14-8-9-18-16(11-13-31-25(18)32-21-7-3-6-20(27)22(21)28)23(14)33-26(34)19-5-2-4-17-15(19)10-12-30-24(17)29/h2-13H,1H3,(H2,29,30)(H,31,32)(H,33,34).
What are the key properties of 1-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]isoquinoline-5-carboxamide?
1-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]isoquinoline-5-carboxamide has a molecular weight of 471.92 g/mol, XLogP of 6.46, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]isoquinoline-5-carboxamide is sourced from PubChem (CID 163272192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).