1-[3-tert-butyl-1-[3-[(2R)-1-(carbamoylamino)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;methanesulfonic acid

C41H54N10O7S — CID 131732152

About 1-[3-tert-butyl-1-[3-[(2R)-1-(carbamoylamino)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;methanesulfonic acid

1-[3-tert-butyl-1-[3-[(2R)-1-(carbamoylamino)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;methanesulfonic acid (PubChem CID 131732152) has the molecular formula C41H54N10O7S and a molecular weight of 831.01 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-[(2R)-1-(carbamoylamino)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;methanesulfonic acid.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-[3-[(2R)-1-(carbamoylamino)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;methanesulfonic acid
• PubChem CID: 131732152
• Molecular Formula: C41H54N10O7S
• Molecular Weight: 831.01 g/mol
• Exact Mass: 830.39
• IUPAC Name: 1-[3-tert-butyl-1-[3-[(2R)-1-(carbamoylamino)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;methanesulfonic acid
• SMILES: CS(=O)(=O)O.C[C@H](CNC(N)=O)Oc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCC[C@@H]5C)n4c3)c3ccccc32)c1
• InChI: InChI=1S/C40H50N10O4.CH4O3S/c1-25-11-8-9-20-48(25)39-46-45-35-19-16-29(24-49(35)39)54-33-18-17-32(30-14-6-7-15-31(30)33)43-38(52)44-36-22-34(40(3,4)5)47-50(36)27-12-10-13-28(21-27)53-26(2)23-42-37(41)51;1-5(2,3)4/h6-7,10,12-16,19,21-22,24-26,32-33H,8-9,11,17-18,20,23H2,1-5H3,(H3,41,42,51)(H2,43,44,52);1H3,(H,2,3,4)/t25-,26+,32-,33+;/m0./s1
• InChIKey: HJBIJJSQXRBZEL-AUVWJCSGSA-N
• XLogP: 6.31
• TPSA: 220.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.01
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[3-[(2R)-1-(carbamoylamino)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;methanesulfonic acid?

The IUPAC name of 1-[3-tert-butyl-1-[3-[(2R)-1-(carbamoylamino)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;methanesulfonic acid (CID 131732152) is 1-[3-tert-butyl-1-[3-[(2R)-1-(carbamoylamino)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;methanesulfonic acid.

What is the SMILES notation for 1-[3-tert-butyl-1-[3-[(2R)-1-(carbamoylamino)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;methanesulfonic acid?

The canonical SMILES for 1-[3-tert-butyl-1-[3-[(2R)-1-(carbamoylamino)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;methanesulfonic acid is CS(=O)(=O)O.C[C@H](CNC(N)=O)Oc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCC[C@@H]5C)n4c3)c3ccccc32)c1.

What is the InChIKey of 1-[3-tert-butyl-1-[3-[(2R)-1-(carbamoylamino)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;methanesulfonic acid?

The InChIKey is HJBIJJSQXRBZEL-AUVWJCSGSA-N. The full InChI is InChI=1S/C40H50N10O4.CH4O3S/c1-25-11-8-9-20-48(25)39-46-45-35-19-16-29(24-49(35)39)54-33-18-17-32(30-14-6-7-15-31(30)33)43-38(52)44-36-22-34(40(3,4)5)47-50(36)27-12-10-13-28(21-27)53-26(2)23-42-37(41)51;1-5(2,3)4/h6-7,10,12-16,19,21-22,24-26,32-33H,8-9,11,17-18,20,23H2,1-5H3,(H3,41,42,51)(H2,43,44,52);1H3,(H,2,3,4)/t25-,26+,32-,33+;/m0./s1.

What are the key properties of 1-[3-tert-butyl-1-[3-[(2R)-1-(carbamoylamino)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;methanesulfonic acid?

1-[3-tert-butyl-1-[3-[(2R)-1-(carbamoylamino)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;methanesulfonic acid has a molecular weight of 831.01 g/mol, XLogP of 6.31, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[3-[(2R)-1-(carbamoylamino)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;methanesulfonic acid is sourced from PubChem (CID 131732152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).