1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid

C39H48N8O4 — CID 159247890

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid (PubChem CID 159247890) has the molecular formula C39H48N8O4 and a molecular weight of 692.87 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid
• PubChem CID: 159247890
• Molecular Formula: C39H48N8O4
• Molecular Weight: 692.87 g/mol
• Exact Mass: 692.38
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc([C@@H]5CCCN5C(C)C)n4c3)c3ccccc32)cc1.O=CO
• InChI: InChI=1S/C38H46N8O2.CH2O2/c1-24(2)44-21-9-12-31(44)36-42-41-34-20-17-27(23-45(34)36)48-32-19-18-30(28-10-7-8-11-29(28)32)39-37(47)40-35-22-33(38(4,5)6)43-46(35)26-15-13-25(3)14-16-26;2-1-3/h7-8,10-11,13-17,20,22-24,30-32H,9,12,18-19,21H2,1-6H3,(H2,39,40,47);1H,(H,2,3)/t30-,31-,32+;/m0./s1
• InChIKey: KUXIOYXPROPJSL-JYXRUKSOSA-N
• XLogP: 7.54
• TPSA: 138.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.87
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid (CID 159247890) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc([C@@H]5CCCN5C(C)C)n4c3)c3ccccc32)cc1.O=CO.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid?

The InChIKey is KUXIOYXPROPJSL-JYXRUKSOSA-N. The full InChI is InChI=1S/C38H46N8O2.CH2O2/c1-24(2)44-21-9-12-31(44)36-42-41-34-20-17-27(23-45(34)36)48-32-19-18-30(28-10-7-8-11-29(28)32)39-37(47)40-35-22-33(38(4,5)6)43-46(35)26-15-13-25(3)14-16-26;2-1-3/h7-8,10-11,13-17,20,22-24,30-32H,9,12,18-19,21H2,1-6H3,(H2,39,40,47);1H,(H,2,3)/t30-,31-,32+;/m0./s1.

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid has a molecular weight of 692.87 g/mol, XLogP of 7.54, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid is sourced from PubChem (CID 159247890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).