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

C35H45N7O4S — CID 145338939

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

1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea (PubChem CID 145338939) has the molecular formula C35H45N7O4S and a molecular weight of 659.86 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea
• PubChem CID: 145338939
• Molecular Formula: C35H45N7O4S
• Molecular Weight: 659.86 g/mol
• Exact Mass: 659.33
• IUPAC Name: 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea
• SMILES: CN1CCC[C@@]1(C)c1nnc2ccc(O[C@@H]3CC[C@H](CNC(=O)Nc4cc(NS(C)(=O)=O)cc(C(C)(C)C)c4)c4ccccc43)cn12
• InChI: InChI=1S/C35H45N7O4S/c1-34(2,3)24-18-25(20-26(19-24)40-47(6,44)45)37-33(43)36-21-23-12-14-30(29-11-8-7-10-28(23)29)46-27-13-15-31-38-39-32(42(31)22-27)35(4)16-9-17-41(35)5/h7-8,10-11,13,15,18-20,22-23,30,40H,9,12,14,16-17,21H2,1-6H3,(H2,36,37,43)/t23-,30-,35+/m1/s1
• InChIKey: YEJAJVLZYDUTQS-SBOKMITGSA-N
• XLogP: 6.16
• TPSA: 129.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.86
LogP ≤ 5	6.16
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)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea?

The IUPAC name of 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea (CID 145338939) is 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea.

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

The canonical SMILES for 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea is CN1CCC[C@@]1(C)c1nnc2ccc(O[C@@H]3CC[C@H](CNC(=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)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea?

The InChIKey is YEJAJVLZYDUTQS-SBOKMITGSA-N. The full InChI is InChI=1S/C35H45N7O4S/c1-34(2,3)24-18-25(20-26(19-24)40-47(6,44)45)37-33(43)36-21-23-12-14-30(29-11-8-7-10-28(23)29)46-27-13-15-31-38-39-32(42(31)22-27)35(4)16-9-17-41(35)5/h7-8,10-11,13,15,18-20,22-23,30,40H,9,12,14,16-17,21H2,1-6H3,(H2,36,37,43)/t23-,30-,35+/m1/s1.

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

1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[[(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea has a molecular weight of 659.86 g/mol, XLogP of 6.16, 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)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea is sourced from PubChem (CID 145338939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).