4-fluoro-N-[6-[5-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]isoquinolin-3-yl]benzamide

C27H26FN5O — CID 138586399

IUPAC4-fluoro-N-[6-[5-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]isoquinolin-3-yl]benzamide
SMILESCN1CCC(Nc2cncc(-c3ccc4cnc(NC(=O)c5ccc(F)cc5)cc4c3)c2)CC1
InChIInChI=1S/C27H26FN5O/c1-33-10-8-24(9-11-33)31-25-13-22(15-29-17-25)19-2-3-20-16-30-26(14-21(20)12-19)32-27(34)18-4-6-23(28)7-5-18/h2-7,12-17,24,31H,8-11H2,1H3,(H,30,32,34)
InChIKeyIURODWDRCOJJMU-UHFFFAOYSA-N
MW455.54 g/mol
LogP5.19
Rot. Bonds5

About 4-fluoro-N-[6-[5-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]isoquinolin-3-yl]benzamide

4-fluoro-N-[6-[5-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]isoquinolin-3-yl]benzamide (PubChem CID 138586399) has the molecular formula C27H26FN5O and a molecular weight of 455.54 g/mol. Its IUPAC name is 4-fluoro-N-[6-[5-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]isoquinolin-3-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[6-[5-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]isoquinolin-3-yl]benzamide
PubChem CID138586399
Molecular FormulaC27H26FN5O
Molecular Weight455.54 g/mol
Exact Mass455.21
IUPAC Name4-fluoro-N-[6-[5-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]isoquinolin-3-yl]benzamide
SMILESCN1CCC(Nc2cncc(-c3ccc4cnc(NC(=O)c5ccc(F)cc5)cc4c3)c2)CC1
InChIInChI=1S/C27H26FN5O/c1-33-10-8-24(9-11-33)31-25-13-22(15-29-17-25)19-2-3-20-16-30-26(14-21(20)12-19)32-27(34)18-4-6-23(28)7-5-18/h2-7,12-17,24,31H,8-11H2,1H3,(H,30,32,34)
InChIKeyIURODWDRCOJJMU-UHFFFAOYSA-N
XLogP5.19
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-fluoro-N-[6-[5-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]isoquinolin-3-yl]benzamide 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 4-fluoro-N-[6-[5-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]isoquinolin-3-yl]benzamide?
The IUPAC name of 4-fluoro-N-[6-[5-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]isoquinolin-3-yl]benzamide (CID 138586399) is 4-fluoro-N-[6-[5-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]isoquinolin-3-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[6-[5-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]isoquinolin-3-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[6-[5-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]isoquinolin-3-yl]benzamide is CN1CCC(Nc2cncc(-c3ccc4cnc(NC(=O)c5ccc(F)cc5)cc4c3)c2)CC1.
What is the InChIKey of 4-fluoro-N-[6-[5-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]isoquinolin-3-yl]benzamide?
The InChIKey is IURODWDRCOJJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O/c1-33-10-8-24(9-11-33)31-25-13-22(15-29-17-25)19-2-3-20-16-30-26(14-21(20)12-19)32-27(34)18-4-6-23(28)7-5-18/h2-7,12-17,24,31H,8-11H2,1H3,(H,30,32,34).
What are the key properties of 4-fluoro-N-[6-[5-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]isoquinolin-3-yl]benzamide?
4-fluoro-N-[6-[5-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]isoquinolin-3-yl]benzamide has a molecular weight of 455.54 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[6-[5-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]isoquinolin-3-yl]benzamide is sourced from PubChem (CID 138586399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).