6-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C20H18ClF3N4O3 — CID 166362983

About 6-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

6-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166362983) has the molecular formula C20H18ClF3N4O3 and a molecular weight of 454.84 g/mol. Its IUPAC name is 6-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 166362983
• Molecular Formula: C20H18ClF3N4O3
• Molecular Weight: 454.84 g/mol
• Exact Mass: 454.10
• IUPAC Name: 6-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN1CCc2ccc(NC(=O)c3c[nH]c4nc(Cl)ccc34)cc2C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H17ClN4O.C2HF3O2/c1-23-7-6-11-2-3-13(8-12(11)10-23)21-18(24)15-9-20-17-14(15)4-5-16(19)22-17;3-2(4,5)1(6)7/h2-5,8-9H,6-7,10H2,1H3,(H,20,22)(H,21,24);(H,6,7)
• InChIKey: SIMUWHGWCBQKMY-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 98.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.84
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 166362983) is 6-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CN1CCc2ccc(NC(=O)c3c[nH]c4nc(Cl)ccc34)cc2C1.O=C(O)C(F)(F)F.

What is the InChIKey of 6-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is SIMUWHGWCBQKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O.C2HF3O2/c1-23-7-6-11-2-3-13(8-12(11)10-23)21-18(24)15-9-20-17-14(15)4-5-16(19)22-17;3-2(4,5)1(6)7/h2-5,8-9H,6-7,10H2,1H3,(H,20,22)(H,21,24);(H,6,7).

What are the key properties of 6-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

6-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 454.84 g/mol, XLogP of 4.09, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166362983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).