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

C40H53N11O5 — CID 86687188

About 1-[3-tert-butyl-1-[1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-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-[1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid (PubChem CID 86687188) has the molecular formula C40H53N11O5 and a molecular weight of 767.94 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-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-[1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid
• PubChem CID: 86687188
• Molecular Formula: C40H53N11O5
• Molecular Weight: 767.94 g/mol
• Exact Mass: 767.42
• IUPAC Name: 1-[3-tert-butyl-1-[1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid
• SMILES: CC(C)(C)c1cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCCC5)n4c3)c3ccccc32)n(-c2cnn(CCCN3CCOCC3)c2)n1.O=CO
• InChI: InChI=1S/C39H51N11O3.CH2O2/c1-39(2,3)34-24-36(50(45-34)28-25-40-48(26-28)19-9-16-46-20-22-52-23-21-46)42-37(51)41-32-13-14-33(31-11-6-5-10-30(31)32)53-29-12-15-35-43-44-38(49(35)27-29)47-17-7-4-8-18-47;2-1-3/h5-6,10-12,15,24-27,32-33H,4,7-9,13-14,16-23H2,1-3H3,(H2,41,42,51);1H,(H,2,3)/t32-,33+;/m0./s1
• InChIKey: ZUAMTMGOFZCXDX-XWIRJDCTSA-N
• XLogP: 5.60
• TPSA: 169.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.94
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-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-[1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid (CID 86687188) is 1-[3-tert-butyl-1-[1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-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-[1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-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-[1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid is CC(C)(C)c1cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCCC5)n4c3)c3ccccc32)n(-c2cnn(CCCN3CCOCC3)c2)n1.O=CO.

What is the InChIKey of 1-[3-tert-butyl-1-[1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-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 ZUAMTMGOFZCXDX-XWIRJDCTSA-N. The full InChI is InChI=1S/C39H51N11O3.CH2O2/c1-39(2,3)34-24-36(50(45-34)28-25-40-48(26-28)19-9-16-46-20-22-52-23-21-46)42-37(51)41-32-13-14-33(31-11-6-5-10-30(31)32)53-29-12-15-35-43-44-38(49(35)27-29)47-17-7-4-8-18-47;2-1-3/h5-6,10-12,15,24-27,32-33H,4,7-9,13-14,16-23H2,1-3H3,(H2,41,42,51);1H,(H,2,3)/t32-,33+;/m0./s1.

What are the key properties of 1-[3-tert-butyl-1-[1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-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-[1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-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 767.94 g/mol, XLogP of 5.60, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-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 86687188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).