1-[3-tert-butyl-1-[1-(2-hydroxyethyl)pyrazol-3-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C36H46N10O3 — CID 121283685

About 1-[3-tert-butyl-1-[1-(2-hydroxyethyl)pyrazol-3-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-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-[1-(2-hydroxyethyl)pyrazol-3-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 121283685) has the molecular formula C36H46N10O3 and a molecular weight of 666.83 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[1-(2-hydroxyethyl)pyrazol-3-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-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-[1-(2-hydroxyethyl)pyrazol-3-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• PubChem CID: 121283685
• Molecular Formula: C36H46N10O3
• Molecular Weight: 666.83 g/mol
• Exact Mass: 666.38
• IUPAC Name: 1-[3-tert-butyl-1-[1-(2-hydroxyethyl)pyrazol-3-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-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]1CCC[C@H](C)N1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccn(CCO)n4)c4ccccc43)cn12
• InChI: InChI=1S/C36H46N10O3/c1-23-9-8-10-24(2)45(23)35-40-39-31-16-13-25(22-44(31)35)49-29-15-14-28(26-11-6-7-12-27(26)29)37-34(48)38-33-21-30(36(3,4)5)41-46(33)32-17-18-43(42-32)19-20-47/h6-7,11-13,16-18,21-24,28-29,47H,8-10,14-15,19-20H2,1-5H3,(H2,37,38,48)/t23-,24+,28-,29+/m0/s1
• InChIKey: GRHZPYWNRULGHS-ADTBZPLRSA-N
• XLogP: 5.95
• TPSA: 139.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.83
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[1-(2-hydroxyethyl)pyrazol-3-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-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-[1-(2-hydroxyethyl)pyrazol-3-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 121283685) is 1-[3-tert-butyl-1-[1-(2-hydroxyethyl)pyrazol-3-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-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-[1-(2-hydroxyethyl)pyrazol-3-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-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-[1-(2-hydroxyethyl)pyrazol-3-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-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]1CCC[C@H](C)N1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccn(CCO)n4)c4ccccc43)cn12.

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

The InChIKey is GRHZPYWNRULGHS-ADTBZPLRSA-N. The full InChI is InChI=1S/C36H46N10O3/c1-23-9-8-10-24(2)45(23)35-40-39-31-16-13-25(22-44(31)35)49-29-15-14-28(26-11-6-7-12-27(26)29)37-34(48)38-33-21-30(36(3,4)5)41-46(33)32-17-18-43(42-32)19-20-47/h6-7,11-13,16-18,21-24,28-29,47H,8-10,14-15,19-20H2,1-5H3,(H2,37,38,48)/t23-,24+,28-,29+/m0/s1.

What are the key properties of 1-[3-tert-butyl-1-[1-(2-hydroxyethyl)pyrazol-3-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-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-[1-(2-hydroxyethyl)pyrazol-3-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-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 666.83 g/mol, XLogP of 5.95, 8 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-[1-(2-hydroxyethyl)pyrazol-3-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-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 121283685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).