1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridin-7-yl)oxy]naphthalen-1-yl]urea

C31H35N7O4 — CID 91799553

About 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridin-7-yl)oxy]naphthalen-1-yl]urea

1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridin-7-yl)oxy]naphthalen-1-yl]urea (PubChem CID 91799553) has the molecular formula C31H35N7O4 and a molecular weight of 569.67 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridin-7-yl)oxy]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridin-7-yl)oxy]naphthalen-1-yl]urea
• PubChem CID: 91799553
• Molecular Formula: C31H35N7O4
• Molecular Weight: 569.67 g/mol
• Exact Mass: 569.28
• IUPAC Name: 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridin-7-yl)oxy]naphthalen-1-yl]urea
• SMILES: COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OC3CCNC4NC(=O)NC43)c3ccccc23)cc1
• InChI: InChI=1S/C31H35N7O4/c1-31(2,3)25-17-26(38(37-25)18-9-11-19(41-4)12-10-18)34-29(39)33-22-13-14-23(21-8-6-5-7-20(21)22)42-24-15-16-32-28-27(24)35-30(40)36-28/h5-14,17,24,27-28,32H,15-16H2,1-4H3,(H2,33,34,39)(H2,35,36,40)
• InChIKey: JAJMQGRYBJLMGS-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 130.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.67
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridin-7-yl)oxy]naphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridin-7-yl)oxy]naphthalen-1-yl]urea (CID 91799553) is 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridin-7-yl)oxy]naphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridin-7-yl)oxy]naphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridin-7-yl)oxy]naphthalen-1-yl]urea is COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OC3CCNC4NC(=O)NC43)c3ccccc23)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridin-7-yl)oxy]naphthalen-1-yl]urea?

The InChIKey is JAJMQGRYBJLMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O4/c1-31(2,3)25-17-26(38(37-25)18-9-11-19(41-4)12-10-18)34-29(39)33-22-13-14-23(21-8-6-5-7-20(21)22)42-24-15-16-32-28-27(24)35-30(40)36-28/h5-14,17,24,27-28,32H,15-16H2,1-4H3,(H2,33,34,39)(H2,35,36,40).

What are the key properties of 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridin-7-yl)oxy]naphthalen-1-yl]urea?

1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridin-7-yl)oxy]naphthalen-1-yl]urea has a molecular weight of 569.67 g/mol, XLogP of 4.72, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridin-7-yl)oxy]naphthalen-1-yl]urea is sourced from PubChem (CID 91799553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).