1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[3-[[3-[(1-methylpyrrolidin-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-2,3-dihydro-1H-inden-1-yl]urea

C36H42N8O3 — CID 123624825

About 1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[3-[[3-[(1-methylpyrrolidin-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-2,3-dihydro-1H-inden-1-yl]urea

1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[3-[[3-[(1-methylpyrrolidin-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-2,3-dihydro-1H-inden-1-yl]urea (PubChem CID 123624825) has the molecular formula C36H42N8O3 and a molecular weight of 634.79 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[3-[[3-[(1-methylpyrrolidin-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-2,3-dihydro-1H-inden-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[3-[[3-[(1-methylpyrrolidin-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-2,3-dihydro-1H-inden-1-yl]urea
• PubChem CID: 123624825
• Molecular Formula: C36H42N8O3
• Molecular Weight: 634.79 g/mol
• Exact Mass: 634.34
• IUPAC Name: 1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[3-[[3-[(1-methylpyrrolidin-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-2,3-dihydro-1H-inden-1-yl]urea
• SMILES: CN1CCCC1Cc1nnc2ccc(OC3CC(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(CO)cc4)c4ccccc43)cn12
• InChI: InChI=1S/C36H42N8O3/c1-36(2,3)31-20-33(44(41-31)24-13-11-23(22-45)12-14-24)38-35(46)37-29-19-30(28-10-6-5-9-27(28)29)47-26-15-16-32-39-40-34(43(32)21-26)18-25-8-7-17-42(25)4/h5-6,9-16,20-21,25,29-30,45H,7-8,17-19,22H2,1-4H3,(H2,37,38,46)
• InChIKey: DJVNAFWUFMBLHA-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 121.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.79
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[3-[[3-[(1-methylpyrrolidin-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-2,3-dihydro-1H-inden-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[3-[[3-[(1-methylpyrrolidin-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-2,3-dihydro-1H-inden-1-yl]urea (CID 123624825) is 1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[3-[[3-[(1-methylpyrrolidin-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-2,3-dihydro-1H-inden-1-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[3-[[3-[(1-methylpyrrolidin-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-2,3-dihydro-1H-inden-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[3-[[3-[(1-methylpyrrolidin-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-2,3-dihydro-1H-inden-1-yl]urea is CN1CCCC1Cc1nnc2ccc(OC3CC(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(CO)cc4)c4ccccc43)cn12.

What is the InChIKey of 1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[3-[[3-[(1-methylpyrrolidin-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-2,3-dihydro-1H-inden-1-yl]urea?

The InChIKey is DJVNAFWUFMBLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N8O3/c1-36(2,3)31-20-33(44(41-31)24-13-11-23(22-45)12-14-24)38-35(46)37-29-19-30(28-10-6-5-9-27(28)29)47-26-15-16-32-39-40-34(43(32)21-26)18-25-8-7-17-42(25)4/h5-6,9-16,20-21,25,29-30,45H,7-8,17-19,22H2,1-4H3,(H2,37,38,46).

What are the key properties of 1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[3-[[3-[(1-methylpyrrolidin-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-2,3-dihydro-1H-inden-1-yl]urea?

1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[3-[[3-[(1-methylpyrrolidin-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-2,3-dihydro-1H-inden-1-yl]urea has a molecular weight of 634.79 g/mol, XLogP of 5.73, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[3-[[3-[(1-methylpyrrolidin-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-2,3-dihydro-1H-inden-1-yl]urea is sourced from PubChem (CID 123624825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).