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

C36H47N11O2 — CID 90646532

About 1-[3-tert-butyl-1-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[4-[(dimethylamino)methyl]piperidin-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-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[4-[(dimethylamino)methyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 90646532) has the molecular formula C36H47N11O2 and a molecular weight of 665.85 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[4-[(dimethylamino)methyl]piperidin-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-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[4-[(dimethylamino)methyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• PubChem CID: 90646532
• Molecular Formula: C36H47N11O2
• Molecular Weight: 665.85 g/mol
• Exact Mass: 665.39
• IUPAC Name: 1-[3-tert-butyl-1-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[4-[(dimethylamino)methyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• SMILES: CN(C)CC1CCN(c2nnc3ccc(O[C@@H]4CC[C@H](NC(=O)Nc5cc(C(C)(C)C)nn5-c5cnn(C)c5)c5ccccc54)cn23)CC1
• InChI: InChI=1S/C36H47N11O2/c1-36(2,3)31-19-33(47(42-31)25-20-37-44(6)22-25)39-34(48)38-29-12-13-30(28-10-8-7-9-27(28)29)49-26-11-14-32-40-41-35(46(32)23-26)45-17-15-24(16-18-45)21-43(4)5/h7-11,14,19-20,22-24,29-30H,12-13,15-18,21H2,1-6H3,(H2,38,39,48)/t29-,30+/m0/s1
• InChIKey: WJZWJRULALMWGU-XZWHSSHBSA-N
• XLogP: 5.50
• TPSA: 122.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.85
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[4-[(dimethylamino)methyl]piperidin-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-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[4-[(dimethylamino)methyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 90646532) is 1-[3-tert-butyl-1-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[4-[(dimethylamino)methyl]piperidin-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-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[4-[(dimethylamino)methyl]piperidin-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-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[4-[(dimethylamino)methyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is CN(C)CC1CCN(c2nnc3ccc(O[C@@H]4CC[C@H](NC(=O)Nc5cc(C(C)(C)C)nn5-c5cnn(C)c5)c5ccccc54)cn23)CC1.

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

The InChIKey is WJZWJRULALMWGU-XZWHSSHBSA-N. The full InChI is InChI=1S/C36H47N11O2/c1-36(2,3)31-19-33(47(42-31)25-20-37-44(6)22-25)39-34(48)38-29-12-13-30(28-10-8-7-9-27(28)29)49-26-11-14-32-40-41-35(46(32)23-26)45-17-15-24(16-18-45)21-43(4)5/h7-11,14,19-20,22-24,29-30H,12-13,15-18,21H2,1-6H3,(H2,38,39,48)/t29-,30+/m0/s1.

What are the key properties of 1-[3-tert-butyl-1-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[4-[(dimethylamino)methyl]piperidin-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-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[4-[(dimethylamino)methyl]piperidin-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 665.85 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[4-[(dimethylamino)methyl]piperidin-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 90646532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).