1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]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

C38H46N8O4 — CID 86687206

About 1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]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

1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]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 (PubChem CID 86687206) has the molecular formula C38H46N8O4 and a molecular weight of 678.84 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]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.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]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
• PubChem CID: 86687206
• Molecular Formula: C38H46N8O4
• Molecular Weight: 678.84 g/mol
• Exact Mass: 678.36
• IUPAC Name: 1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]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
• SMILES: C[C@H]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(OCCO)c4)c4ccccc43)cn12
• InChI: InChI=1S/C38H46N8O4/c1-25-10-7-8-19-44(25)37-42-41-34-18-15-28(24-45(34)37)50-32-17-16-31(29-13-5-6-14-30(29)32)39-36(48)40-35-23-33(38(2,3)4)43-46(35)26-11-9-12-27(22-26)49-21-20-47/h5-6,9,11-15,18,22-25,31-32,47H,7-8,10,16-17,19-21H2,1-4H3,(H2,39,40,48)/t25-,31-,32+/m0/s1
• InChIKey: QFMQMYZYKCGPEI-FWGANANOSA-N
• XLogP: 6.74
• TPSA: 131.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.84
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]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?

The IUPAC name of 1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]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 (CID 86687206) is 1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]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.

What is the SMILES notation for 1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]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?

The canonical SMILES for 1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]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 is C[C@H]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(OCCO)c4)c4ccccc43)cn12.

What is the InChIKey of 1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]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?

The InChIKey is QFMQMYZYKCGPEI-FWGANANOSA-N. The full InChI is InChI=1S/C38H46N8O4/c1-25-10-7-8-19-44(25)37-42-41-34-18-15-28(24-45(34)37)50-32-17-16-31(29-13-5-6-14-30(29)32)39-36(48)40-35-23-33(38(2,3)4)43-46(35)26-11-9-12-27(22-26)49-21-20-47/h5-6,9,11-15,18,22-25,31-32,47H,7-8,10,16-17,19-21H2,1-4H3,(H2,39,40,48)/t25-,31-,32+/m0/s1.

What are the key properties of 1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]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?

1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]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 has a molecular weight of 678.84 g/mol, XLogP of 6.74, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]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 is sourced from PubChem (CID 86687206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).