N-[(3,4-difluorophenyl)methyl]-2-[[5-(1-methylimidazo[4,5-c]isoquinolin-8-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide

C29H22F2N6OS — CID 52932433

About N-[(3,4-difluorophenyl)methyl]-2-[[5-(1-methylimidazo[4,5-c]isoquinolin-8-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide

N-[(3,4-difluorophenyl)methyl]-2-[[5-(1-methylimidazo[4,5-c]isoquinolin-8-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide (PubChem CID 52932433) has the molecular formula C29H22F2N6OS and a molecular weight of 540.60 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-2-[[5-(1-methylimidazo[4,5-c]isoquinolin-8-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3,4-difluorophenyl)methyl]-2-[[5-(1-methylimidazo[4,5-c]isoquinolin-8-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide
• PubChem CID: 52932433
• Molecular Formula: C29H22F2N6OS
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.15
• IUPAC Name: N-[(3,4-difluorophenyl)methyl]-2-[[5-(1-methylimidazo[4,5-c]isoquinolin-8-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide
• SMILES: Cn1cnc2ncc3ccc(-c4ccc(CNc5ncccc5C(=O)NCc5ccc(F)c(F)c5)s4)cc3c21
• InChI: InChI=1S/C29H22F2N6OS/c1-37-16-36-28-26(37)22-12-18(5-6-19(22)14-33-28)25-9-7-20(39-25)15-34-27-21(3-2-10-32-27)29(38)35-13-17-4-8-23(30)24(31)11-17/h2-12,14,16H,13,15H2,1H3,(H,32,34)(H,35,38)
• InChIKey: FTQSFNRLYPGWOR-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-[[5-(1-methylimidazo[4,5-c]isoquinolin-8-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide?

The IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-[[5-(1-methylimidazo[4,5-c]isoquinolin-8-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide (CID 52932433) is N-[(3,4-difluorophenyl)methyl]-2-[[5-(1-methylimidazo[4,5-c]isoquinolin-8-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide.

What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-2-[[5-(1-methylimidazo[4,5-c]isoquinolin-8-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide?

The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-2-[[5-(1-methylimidazo[4,5-c]isoquinolin-8-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide is Cn1cnc2ncc3ccc(-c4ccc(CNc5ncccc5C(=O)NCc5ccc(F)c(F)c5)s4)cc3c21.

What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-2-[[5-(1-methylimidazo[4,5-c]isoquinolin-8-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide?

The InChIKey is FTQSFNRLYPGWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N6OS/c1-37-16-36-28-26(37)22-12-18(5-6-19(22)14-33-28)25-9-7-20(39-25)15-34-27-21(3-2-10-32-27)29(38)35-13-17-4-8-23(30)24(31)11-17/h2-12,14,16H,13,15H2,1H3,(H,32,34)(H,35,38).

What are the key properties of N-[(3,4-difluorophenyl)methyl]-2-[[5-(1-methylimidazo[4,5-c]isoquinolin-8-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide?

N-[(3,4-difluorophenyl)methyl]-2-[[5-(1-methylimidazo[4,5-c]isoquinolin-8-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide has a molecular weight of 540.60 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-difluorophenyl)methyl]-2-[[5-(1-methylimidazo[4,5-c]isoquinolin-8-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide is sourced from PubChem (CID 52932433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).