1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[1-[(2-oxo-1H-pyridin-4-yl)methyl]piperidin-4-yl]naphthalen-1-yl]urea

C35H39N7O2 — CID 11664319

About 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[1-[(2-oxo-1H-pyridin-4-yl)methyl]piperidin-4-yl]naphthalen-1-yl]urea

1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[1-[(2-oxo-1H-pyridin-4-yl)methyl]piperidin-4-yl]naphthalen-1-yl]urea (PubChem CID 11664319) has the molecular formula C35H39N7O2 and a molecular weight of 589.74 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[1-[(2-oxo-1H-pyridin-4-yl)methyl]piperidin-4-yl]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[1-[(2-oxo-1H-pyridin-4-yl)methyl]piperidin-4-yl]naphthalen-1-yl]urea
• PubChem CID: 11664319
• Molecular Formula: C35H39N7O2
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.32
• IUPAC Name: 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[1-[(2-oxo-1H-pyridin-4-yl)methyl]piperidin-4-yl]naphthalen-1-yl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(C3CCN(Cc4cc[nH]c(=O)c4)CC3)c3ccccc23)cn1
• InChI: InChI=1S/C35H39N7O2/c1-23-9-10-26(21-37-23)42-32(20-31(40-42)35(2,3)4)39-34(44)38-30-12-11-27(28-7-5-6-8-29(28)30)25-14-17-41(18-15-25)22-24-13-16-36-33(43)19-24/h5-13,16,19-21,25H,14-15,17-18,22H2,1-4H3,(H,36,43)(H2,38,39,44)
• InChIKey: JSNCOOLOUAKCAV-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 107.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[1-[(2-oxo-1H-pyridin-4-yl)methyl]piperidin-4-yl]naphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[1-[(2-oxo-1H-pyridin-4-yl)methyl]piperidin-4-yl]naphthalen-1-yl]urea (CID 11664319) is 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[1-[(2-oxo-1H-pyridin-4-yl)methyl]piperidin-4-yl]naphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[1-[(2-oxo-1H-pyridin-4-yl)methyl]piperidin-4-yl]naphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[1-[(2-oxo-1H-pyridin-4-yl)methyl]piperidin-4-yl]naphthalen-1-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(C3CCN(Cc4cc[nH]c(=O)c4)CC3)c3ccccc23)cn1.

What is the InChIKey of 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[1-[(2-oxo-1H-pyridin-4-yl)methyl]piperidin-4-yl]naphthalen-1-yl]urea?

The InChIKey is JSNCOOLOUAKCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N7O2/c1-23-9-10-26(21-37-23)42-32(20-31(40-42)35(2,3)4)39-34(44)38-30-12-11-27(28-7-5-6-8-29(28)30)25-14-17-41(18-15-25)22-24-13-16-36-33(43)19-24/h5-13,16,19-21,25H,14-15,17-18,22H2,1-4H3,(H,36,43)(H2,38,39,44).

What are the key properties of 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[1-[(2-oxo-1H-pyridin-4-yl)methyl]piperidin-4-yl]naphthalen-1-yl]urea?

1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[1-[(2-oxo-1H-pyridin-4-yl)methyl]piperidin-4-yl]naphthalen-1-yl]urea has a molecular weight of 589.74 g/mol, XLogP of 6.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[1-[(2-oxo-1H-pyridin-4-yl)methyl]piperidin-4-yl]naphthalen-1-yl]urea is sourced from PubChem (CID 11664319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).