1-[3-tert-butyl-1-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid

C40H52N10O5 — CID 121283719

About 1-[3-tert-butyl-1-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(2-methylpiperidin-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-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(2-methylpiperidin-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 121283719) has the molecular formula C40H52N10O5 and a molecular weight of 752.92 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(2-methylpiperidin-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-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(2-methylpiperidin-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: 121283719
• Molecular Formula: C40H52N10O5
• Molecular Weight: 752.92 g/mol
• Exact Mass: 752.41
• IUPAC Name: 1-[3-tert-butyl-1-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid
• SMILES: CC1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cncc(OCCN(C)C)c4)c4ccccc43)cn12.O=CO
• InChI: InChI=1S/C39H50N10O3.CH2O2/c1-26-11-9-10-18-47(26)38-44-43-35-17-14-28(25-48(35)38)52-33-16-15-32(30-12-7-8-13-31(30)33)41-37(50)42-36-22-34(39(2,3)4)45-49(36)27-21-29(24-40-23-27)51-20-19-46(5)6;2-1-3/h7-8,12-14,17,21-26,32-33H,9-11,15-16,18-20H2,1-6H3,(H2,41,42,50);1H,(H,2,3)/t26?,32-,33+;/m0./s1
• InChIKey: ZRWYOJIJSNNVAZ-XOFYIZFESA-N
• XLogP: 6.40
• TPSA: 164.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.92
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(2-methylpiperidin-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-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid (CID 121283719) is 1-[3-tert-butyl-1-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(2-methylpiperidin-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-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(2-methylpiperidin-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-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid is CC1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cncc(OCCN(C)C)c4)c4ccccc43)cn12.O=CO.

What is the InChIKey of 1-[3-tert-butyl-1-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(2-methylpiperidin-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 ZRWYOJIJSNNVAZ-XOFYIZFESA-N. The full InChI is InChI=1S/C39H50N10O3.CH2O2/c1-26-11-9-10-18-47(26)38-44-43-35-17-14-28(25-48(35)38)52-33-16-15-32(30-12-7-8-13-31(30)33)41-37(50)42-36-22-34(39(2,3)4)45-49(36)27-21-29(24-40-23-27)51-20-19-46(5)6;2-1-3/h7-8,12-14,17,21-26,32-33H,9-11,15-16,18-20H2,1-6H3,(H2,41,42,50);1H,(H,2,3)/t26?,32-,33+;/m0./s1.

What are the key properties of 1-[3-tert-butyl-1-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(2-methylpiperidin-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-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(2-methylpiperidin-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 752.92 g/mol, XLogP of 6.40, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(2-methylpiperidin-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 121283719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).