1-(1-phenylethyl)-3-[3-(pyridin-3-ylmethylamino)-1-tritylpyrazolo[4,3-c]pyridin-6-yl]urea

C40H35N7O — CID 118271502

About 1-(1-phenylethyl)-3-[3-(pyridin-3-ylmethylamino)-1-tritylpyrazolo[4,3-c]pyridin-6-yl]urea

1-(1-phenylethyl)-3-[3-(pyridin-3-ylmethylamino)-1-tritylpyrazolo[4,3-c]pyridin-6-yl]urea (PubChem CID 118271502) has the molecular formula C40H35N7O and a molecular weight of 629.77 g/mol. Its IUPAC name is 1-(1-phenylethyl)-3-[3-(pyridin-3-ylmethylamino)-1-tritylpyrazolo[4,3-c]pyridin-6-yl]urea.

Molecular Properties

• Compound Name: 1-(1-phenylethyl)-3-[3-(pyridin-3-ylmethylamino)-1-tritylpyrazolo[4,3-c]pyridin-6-yl]urea
• PubChem CID: 118271502
• Molecular Formula: C40H35N7O
• Molecular Weight: 629.77 g/mol
• Exact Mass: 629.29
• IUPAC Name: 1-(1-phenylethyl)-3-[3-(pyridin-3-ylmethylamino)-1-tritylpyrazolo[4,3-c]pyridin-6-yl]urea
• SMILES: CC(NC(=O)Nc1cc2c(cn1)c(NCc1cccnc1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C40H35N7O/c1-29(31-16-6-2-7-17-31)44-39(48)45-37-25-36-35(28-42-37)38(43-27-30-15-14-24-41-26-30)46-47(36)40(32-18-8-3-9-19-32,33-20-10-4-11-21-33)34-22-12-5-13-23-34/h2-26,28-29H,27H2,1H3,(H,43,46)(H2,42,44,45,48)
• InChIKey: FTDOONPIWGDCOD-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 96.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.77
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylethyl)-3-[3-(pyridin-3-ylmethylamino)-1-tritylpyrazolo[4,3-c]pyridin-6-yl]urea?

The IUPAC name of 1-(1-phenylethyl)-3-[3-(pyridin-3-ylmethylamino)-1-tritylpyrazolo[4,3-c]pyridin-6-yl]urea (CID 118271502) is 1-(1-phenylethyl)-3-[3-(pyridin-3-ylmethylamino)-1-tritylpyrazolo[4,3-c]pyridin-6-yl]urea.

What is the SMILES notation for 1-(1-phenylethyl)-3-[3-(pyridin-3-ylmethylamino)-1-tritylpyrazolo[4,3-c]pyridin-6-yl]urea?

The canonical SMILES for 1-(1-phenylethyl)-3-[3-(pyridin-3-ylmethylamino)-1-tritylpyrazolo[4,3-c]pyridin-6-yl]urea is CC(NC(=O)Nc1cc2c(cn1)c(NCc1cccnc1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.

What is the InChIKey of 1-(1-phenylethyl)-3-[3-(pyridin-3-ylmethylamino)-1-tritylpyrazolo[4,3-c]pyridin-6-yl]urea?

The InChIKey is FTDOONPIWGDCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35N7O/c1-29(31-16-6-2-7-17-31)44-39(48)45-37-25-36-35(28-42-37)38(43-27-30-15-14-24-41-26-30)46-47(36)40(32-18-8-3-9-19-32,33-20-10-4-11-21-33)34-22-12-5-13-23-34/h2-26,28-29H,27H2,1H3,(H,43,46)(H2,42,44,45,48).

What are the key properties of 1-(1-phenylethyl)-3-[3-(pyridin-3-ylmethylamino)-1-tritylpyrazolo[4,3-c]pyridin-6-yl]urea?

1-(1-phenylethyl)-3-[3-(pyridin-3-ylmethylamino)-1-tritylpyrazolo[4,3-c]pyridin-6-yl]urea has a molecular weight of 629.77 g/mol, XLogP of 8.16, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-phenylethyl)-3-[3-(pyridin-3-ylmethylamino)-1-tritylpyrazolo[4,3-c]pyridin-6-yl]urea is sourced from PubChem (CID 118271502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).