formic acid;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C22H22N6O3 — CID 172895610

About formic acid;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

formic acid;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 172895610) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is formic acid;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: formic acid;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
• PubChem CID: 172895610
• Molecular Formula: C22H22N6O3
• Molecular Weight: 418.46 g/mol
• Exact Mass: 418.18
• IUPAC Name: formic acid;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
• SMILES: CN1CCc2ccc(NC(=O)c3cc4ccc(-c5ccn[nH]5)nc4[nH]3)cc2C1.O=CO
• InChI: InChI=1S/C21H20N6O.CH2O2/c1-27-9-7-13-2-4-16(10-15(13)12-27)23-21(28)19-11-14-3-5-17(24-20(14)25-19)18-6-8-22-26-18;2-1-3/h2-6,8,10-11H,7,9,12H2,1H3,(H,22,26)(H,23,28)(H,24,25);1H,(H,2,3)
• InChIKey: ZEAYWAAYPZIMPO-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 127.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.46
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of formic acid;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?

The IUPAC name of formic acid;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 172895610) is formic acid;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for formic acid;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for formic acid;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is CN1CCc2ccc(NC(=O)c3cc4ccc(-c5ccn[nH]5)nc4[nH]3)cc2C1.O=CO.

What is the InChIKey of formic acid;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?

The InChIKey is ZEAYWAAYPZIMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O.CH2O2/c1-27-9-7-13-2-4-16(10-15(13)12-27)23-21(28)19-11-14-3-5-17(24-20(14)25-19)18-6-8-22-26-18;2-1-3/h2-6,8,10-11H,7,9,12H2,1H3,(H,22,26)(H,23,28)(H,24,25);1H,(H,2,3).

What are the key properties of formic acid;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?

formic acid;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 418.46 g/mol, XLogP of 2.89, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 172895610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).