1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1-propan-2-ylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C36H47N7O4S — CID 129290788

About 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1-propan-2-ylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1-propan-2-ylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 129290788) has the molecular formula C36H47N7O4S and a molecular weight of 673.88 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1-propan-2-ylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1-propan-2-ylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• PubChem CID: 129290788
• Molecular Formula: C36H47N7O4S
• Molecular Weight: 673.88 g/mol
• Exact Mass: 673.34
• IUPAC Name: 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1-propan-2-ylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• SMILES: CC(C)N1CCCC[C@H]1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(NS(C)(=O)=O)cc(C(C)(C)C)c4)c4ccccc43)cn12
• InChI: InChI=1S/C36H47N7O4S/c1-23(2)42-18-10-9-13-31(42)34-40-39-33-17-14-27(22-43(33)34)47-32-16-15-30(28-11-7-8-12-29(28)32)38-35(44)37-25-19-24(36(3,4)5)20-26(21-25)41-48(6,45)46/h7-8,11-12,14,17,19-23,30-32,41H,9-10,13,15-16,18H2,1-6H3,(H2,37,38,44)/t30-,31-,32+/m0/s1
• InChIKey: ZLRUOAYXUUWNKJ-OWHBQTKESA-N
• XLogP: 7.11
• TPSA: 129.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.88
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1-propan-2-ylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1-propan-2-ylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 129290788) is 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1-propan-2-ylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1-propan-2-ylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1-propan-2-ylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is CC(C)N1CCCC[C@H]1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(NS(C)(=O)=O)cc(C(C)(C)C)c4)c4ccccc43)cn12.

What is the InChIKey of 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1-propan-2-ylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The InChIKey is ZLRUOAYXUUWNKJ-OWHBQTKESA-N. The full InChI is InChI=1S/C36H47N7O4S/c1-23(2)42-18-10-9-13-31(42)34-40-39-33-17-14-27(22-43(33)34)47-32-16-15-30(28-11-7-8-12-29(28)32)38-35(44)37-25-19-24(36(3,4)5)20-26(21-25)41-48(6,45)46/h7-8,11-12,14,17,19-23,30-32,41H,9-10,13,15-16,18H2,1-6H3,(H2,37,38,44)/t30-,31-,32+/m0/s1.

What are the key properties of 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1-propan-2-ylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1-propan-2-ylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea has a molecular weight of 673.88 g/mol, XLogP of 7.11, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[(2S)-1-propan-2-ylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is sourced from PubChem (CID 129290788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).