6-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid

C31H26FN5O3 — CID 134431106

About 6-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid

6-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid (PubChem CID 134431106) has the molecular formula C31H26FN5O3 and a molecular weight of 535.58 g/mol. Its IUPAC name is 6-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid
• PubChem CID: 134431106
• Molecular Formula: C31H26FN5O3
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.20
• IUPAC Name: 6-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid
• SMILES: CCc1cc(C(=O)N2CCc3ccccc3C2C)nc2cc(-c3ccc(-c4ccc(C(=O)O)cn4)cc3F)nn12
• InChI: InChI=1S/C31H26FN5O3/c1-3-22-15-28(30(38)36-13-12-19-6-4-5-7-23(19)18(36)2)34-29-16-27(35-37(22)29)24-10-8-20(14-25(24)32)26-11-9-21(17-33-26)31(39)40/h4-11,14-18H,3,12-13H2,1-2H3,(H,39,40)
• InChIKey: UQOHVOCCBQEKNB-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 100.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid (CID 134431106) is 6-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid is CCc1cc(C(=O)N2CCc3ccccc3C2C)nc2cc(-c3ccc(-c4ccc(C(=O)O)cn4)cc3F)nn12.

What is the InChIKey of 6-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid?

The InChIKey is UQOHVOCCBQEKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN5O3/c1-3-22-15-28(30(38)36-13-12-19-6-4-5-7-23(19)18(36)2)34-29-16-27(35-37(22)29)24-10-8-20(14-25(24)32)26-11-9-21(17-33-26)31(39)40/h4-11,14-18H,3,12-13H2,1-2H3,(H,39,40).

What are the key properties of 6-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid?

6-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid has a molecular weight of 535.58 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 134431106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).