1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(1-methylsulfonylpiperidin-4-yl)carbamoylamino]-4-pyridinyl]oxy]naphthalen-1-yl]urea

C37H42N8O5S — CID 46235388

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(1-methylsulfonylpiperidin-4-yl)carbamoylamino]-4-pyridinyl]oxy]naphthalen-1-yl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(1-methylsulfonylpiperidin-4-yl)carbamoylamino]-4-pyridinyl]oxy]naphthalen-1-yl]urea (PubChem CID 46235388) has the molecular formula C37H42N8O5S and a molecular weight of 710.86 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(1-methylsulfonylpiperidin-4-yl)carbamoylamino]-4-pyridinyl]oxy]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(1-methylsulfonylpiperidin-4-yl)carbamoylamino]-4-pyridinyl]oxy]naphthalen-1-yl]urea
• PubChem CID: 46235388
• Molecular Formula: C37H42N8O5S
• Molecular Weight: 710.86 g/mol
• Exact Mass: 710.30
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(1-methylsulfonylpiperidin-4-yl)carbamoylamino]-4-pyridinyl]oxy]naphthalen-1-yl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(NC(=O)NC4CCN(S(C)(=O)=O)CC4)c3)c3ccccc23)cc1
• InChI: InChI=1S/C37H42N8O5S/c1-24-10-12-26(13-11-24)45-34(23-32(43-45)37(2,3)4)42-36(47)40-30-14-15-31(29-9-7-6-8-28(29)30)50-27-16-19-38-33(22-27)41-35(46)39-25-17-20-44(21-18-25)51(5,48)49/h6-16,19,22-23,25H,17-18,20-21H2,1-5H3,(H2,40,42,47)(H2,38,39,41,46)
• InChIKey: HQCCANAXHHBLJQ-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 159.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.86
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(1-methylsulfonylpiperidin-4-yl)carbamoylamino]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(1-methylsulfonylpiperidin-4-yl)carbamoylamino]-4-pyridinyl]oxy]naphthalen-1-yl]urea (CID 46235388) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(1-methylsulfonylpiperidin-4-yl)carbamoylamino]-4-pyridinyl]oxy]naphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(1-methylsulfonylpiperidin-4-yl)carbamoylamino]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(1-methylsulfonylpiperidin-4-yl)carbamoylamino]-4-pyridinyl]oxy]naphthalen-1-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(NC(=O)NC4CCN(S(C)(=O)=O)CC4)c3)c3ccccc23)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(1-methylsulfonylpiperidin-4-yl)carbamoylamino]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The InChIKey is HQCCANAXHHBLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N8O5S/c1-24-10-12-26(13-11-24)45-34(23-32(43-45)37(2,3)4)42-36(47)40-30-14-15-31(29-9-7-6-8-28(29)30)50-27-16-19-38-33(22-27)41-35(46)39-25-17-20-44(21-18-25)51(5,48)49/h6-16,19,22-23,25H,17-18,20-21H2,1-5H3,(H2,40,42,47)(H2,38,39,41,46).

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(1-methylsulfonylpiperidin-4-yl)carbamoylamino]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(1-methylsulfonylpiperidin-4-yl)carbamoylamino]-4-pyridinyl]oxy]naphthalen-1-yl]urea has a molecular weight of 710.86 g/mol, XLogP of 7.01, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(1-methylsulfonylpiperidin-4-yl)carbamoylamino]-4-pyridinyl]oxy]naphthalen-1-yl]urea is sourced from PubChem (CID 46235388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).