1-[3-tert-butyl-1-[3-[(3-methoxypropylamino)methyl]phenyl]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

C42H55N9O5 — CID 118373124

About 1-[3-tert-butyl-1-[3-[(3-methoxypropylamino)methyl]phenyl]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-[3-[(3-methoxypropylamino)methyl]phenyl]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 118373124) has the molecular formula C42H55N9O5 and a molecular weight of 765.96 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-[(3-methoxypropylamino)methyl]phenyl]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-[3-[(3-methoxypropylamino)methyl]phenyl]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: 118373124
• Molecular Formula: C42H55N9O5
• Molecular Weight: 765.96 g/mol
• Exact Mass: 765.43
• IUPAC Name: 1-[3-tert-butyl-1-[3-[(3-methoxypropylamino)methyl]phenyl]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: COCCCNCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCCC5C)n4c3)c3ccccc32)c1.O=CO
• InChI: InChI=1S/C41H53N9O3.CH2O2/c1-28-12-8-9-22-48(28)40-46-45-37-20-17-31(27-49(37)40)53-35-19-18-34(32-15-6-7-16-33(32)35)43-39(51)44-38-25-36(41(2,3)4)47-50(38)30-14-10-13-29(24-30)26-42-21-11-23-52-5;2-1-3/h6-7,10,13-17,20,24-25,27-28,34-35,42H,8-9,11-12,18-19,21-23,26H2,1-5H3,(H2,43,44,51);1H,(H,2,3)/t28?,34-,35+;/m0./s1
• InChIKey: UFVPSTRIDXHTEQ-ACJPSYFDSA-N
• XLogP: 7.19
• TPSA: 160.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.96
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[3-[(3-methoxypropylamino)methyl]phenyl]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-[3-[(3-methoxypropylamino)methyl]phenyl]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 118373124) is 1-[3-tert-butyl-1-[3-[(3-methoxypropylamino)methyl]phenyl]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-[3-[(3-methoxypropylamino)methyl]phenyl]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-[3-[(3-methoxypropylamino)methyl]phenyl]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 COCCCNCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCCC5C)n4c3)c3ccccc32)c1.O=CO.

What is the InChIKey of 1-[3-tert-butyl-1-[3-[(3-methoxypropylamino)methyl]phenyl]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 UFVPSTRIDXHTEQ-ACJPSYFDSA-N. The full InChI is InChI=1S/C41H53N9O3.CH2O2/c1-28-12-8-9-22-48(28)40-46-45-37-20-17-31(27-49(37)40)53-35-19-18-34(32-15-6-7-16-33(32)35)43-39(51)44-38-25-36(41(2,3)4)47-50(38)30-14-10-13-29(24-30)26-42-21-11-23-52-5;2-1-3/h6-7,10,13-17,20,24-25,27-28,34-35,42H,8-9,11-12,18-19,21-23,26H2,1-5H3,(H2,43,44,51);1H,(H,2,3)/t28?,34-,35+;/m0./s1.

What are the key properties of 1-[3-tert-butyl-1-[3-[(3-methoxypropylamino)methyl]phenyl]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-[3-[(3-methoxypropylamino)methyl]phenyl]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 765.96 g/mol, XLogP of 7.19, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[3-[(3-methoxypropylamino)methyl]phenyl]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 118373124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).