1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea

C26H23FN8O3 — CID 155586372

About 1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea

1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea (PubChem CID 155586372) has the molecular formula C26H23FN8O3 and a molecular weight of 514.52 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea
• PubChem CID: 155586372
• Molecular Formula: C26H23FN8O3
• Molecular Weight: 514.52 g/mol
• Exact Mass: 514.19
• IUPAC Name: 1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)cc2F)n(-c2cccnc2)n1
• InChI: InChI=1S/C26H23FN8O3/c1-26(2,3)20-12-21(35(34-20)15-5-4-9-28-13-15)32-25(37)31-18-7-6-16(11-17(18)27)38-19-8-10-29-24-23(19)30-14-22(36)33-24/h4-14H,1-3H3,(H,29,33,36)(H2,31,32,37)
• InChIKey: JVTOZQXDDROEQN-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 139.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.52
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea?

The IUPAC name of 1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea (CID 155586372) is 1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea.

What is the SMILES notation for 1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea?

The canonical SMILES for 1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)cc2F)n(-c2cccnc2)n1.

What is the InChIKey of 1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea?

The InChIKey is JVTOZQXDDROEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN8O3/c1-26(2,3)20-12-21(35(34-20)15-5-4-9-28-13-15)32-25(37)31-18-7-6-16(11-17(18)27)38-19-8-10-29-24-23(19)30-14-22(36)33-24/h4-14H,1-3H3,(H,29,33,36)(H2,31,32,37).

What are the key properties of 1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea?

1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea has a molecular weight of 514.52 g/mol, XLogP of 4.77, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea is sourced from PubChem (CID 155586372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).