1-[3-tert-butyl-1-[3-[(2S)-1-(dimethylamino)propan-2-yl]oxyphenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-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 86687281

About 1-[3-tert-butyl-1-[3-[(2S)-1-(dimethylamino)propan-2-yl]oxyphenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-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-[(2S)-1-(dimethylamino)propan-2-yl]oxyphenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-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 86687281) has the molecular formula C42H55N9O5 and a molecular weight of 765.96 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-[(2S)-1-(dimethylamino)propan-2-yl]oxyphenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-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-[(2S)-1-(dimethylamino)propan-2-yl]oxyphenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-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: 86687281
• Molecular Formula: C42H55N9O5
• Molecular Weight: 765.96 g/mol
• Exact Mass: 765.43
• IUPAC Name: 1-[3-tert-butyl-1-[3-[(2S)-1-(dimethylamino)propan-2-yl]oxyphenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-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: C[C@@H](CN(C)C)Oc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCC[C@@H]5C)n4c3)c3ccccc32)c1.O=CO
• InChI: InChI=1S/C41H53N9O3.CH2O2/c1-27-13-10-11-22-48(27)40-45-44-37-21-18-31(26-49(37)40)53-35-20-19-34(32-16-8-9-17-33(32)35)42-39(51)43-38-24-36(41(3,4)5)46-50(38)29-14-12-15-30(23-29)52-28(2)25-47(6)7;2-1-3/h8-9,12,14-18,21,23-24,26-28,34-35H,10-11,13,19-20,22,25H2,1-7H3,(H2,42,43,51);1H,(H,2,3)/t27-,28-,34-,35+;/m0./s1
• InChIKey: YDGDWWDSWOGTCC-ZSVLLSBBSA-N
• XLogP: 7.40
• TPSA: 151.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.96
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[3-[(2S)-1-(dimethylamino)propan-2-yl]oxyphenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-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-[(2S)-1-(dimethylamino)propan-2-yl]oxyphenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-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 86687281) is 1-[3-tert-butyl-1-[3-[(2S)-1-(dimethylamino)propan-2-yl]oxyphenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-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-[(2S)-1-(dimethylamino)propan-2-yl]oxyphenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-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-[(2S)-1-(dimethylamino)propan-2-yl]oxyphenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-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 C[C@@H](CN(C)C)Oc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCC[C@@H]5C)n4c3)c3ccccc32)c1.O=CO.

What is the InChIKey of 1-[3-tert-butyl-1-[3-[(2S)-1-(dimethylamino)propan-2-yl]oxyphenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-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 YDGDWWDSWOGTCC-ZSVLLSBBSA-N. The full InChI is InChI=1S/C41H53N9O3.CH2O2/c1-27-13-10-11-22-48(27)40-45-44-37-21-18-31(26-49(37)40)53-35-20-19-34(32-16-8-9-17-33(32)35)42-39(51)43-38-24-36(41(3,4)5)46-50(38)29-14-12-15-30(23-29)52-28(2)25-47(6)7;2-1-3/h8-9,12,14-18,21,23-24,26-28,34-35H,10-11,13,19-20,22,25H2,1-7H3,(H2,42,43,51);1H,(H,2,3)/t27-,28-,34-,35+;/m0./s1.

What are the key properties of 1-[3-tert-butyl-1-[3-[(2S)-1-(dimethylamino)propan-2-yl]oxyphenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-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-[(2S)-1-(dimethylamino)propan-2-yl]oxyphenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-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 7.40, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[3-[(2S)-1-(dimethylamino)propan-2-yl]oxyphenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-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 86687281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).