1-[3-tert-butyl-1-(methoxymethyl)pyrazol-5-yl]-3-[6-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]cyclohexa-1,3-dien-1-yl]urea

C23H26FN7O4 — CID 163657748

About 1-[3-tert-butyl-1-(methoxymethyl)pyrazol-5-yl]-3-[6-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]cyclohexa-1,3-dien-1-yl]urea

1-[3-tert-butyl-1-(methoxymethyl)pyrazol-5-yl]-3-[6-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]cyclohexa-1,3-dien-1-yl]urea (PubChem CID 163657748) has the molecular formula C23H26FN7O4 and a molecular weight of 483.50 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(methoxymethyl)pyrazol-5-yl]-3-[6-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]cyclohexa-1,3-dien-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(methoxymethyl)pyrazol-5-yl]-3-[6-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]cyclohexa-1,3-dien-1-yl]urea
• PubChem CID: 163657748
• Molecular Formula: C23H26FN7O4
• Molecular Weight: 483.50 g/mol
• Exact Mass: 483.20
• IUPAC Name: 1-[3-tert-butyl-1-(methoxymethyl)pyrazol-5-yl]-3-[6-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]cyclohexa-1,3-dien-1-yl]urea
• SMILES: COCn1nc(C(C)(C)C)cc1NC(=O)NC1=CC=C(Oc2ccnc3[nH]c(=O)cnc23)CC1F
• InChI: InChI=1S/C23H26FN7O4/c1-23(2,3)17-10-18(31(30-17)12-34-4)28-22(33)27-15-6-5-13(9-14(15)24)35-16-7-8-25-21-20(16)26-11-19(32)29-21/h5-8,10-11,14H,9,12H2,1-4H3,(H,25,29,32)(H2,27,28,33)
• InChIKey: IRSLUMLMWKBGNC-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 136.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.50
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(methoxymethyl)pyrazol-5-yl]-3-[6-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]cyclohexa-1,3-dien-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(methoxymethyl)pyrazol-5-yl]-3-[6-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]cyclohexa-1,3-dien-1-yl]urea (CID 163657748) is 1-[3-tert-butyl-1-(methoxymethyl)pyrazol-5-yl]-3-[6-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]cyclohexa-1,3-dien-1-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(methoxymethyl)pyrazol-5-yl]-3-[6-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]cyclohexa-1,3-dien-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(methoxymethyl)pyrazol-5-yl]-3-[6-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]cyclohexa-1,3-dien-1-yl]urea is COCn1nc(C(C)(C)C)cc1NC(=O)NC1=CC=C(Oc2ccnc3[nH]c(=O)cnc23)CC1F.

What is the InChIKey of 1-[3-tert-butyl-1-(methoxymethyl)pyrazol-5-yl]-3-[6-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]cyclohexa-1,3-dien-1-yl]urea?

The InChIKey is IRSLUMLMWKBGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O4/c1-23(2,3)17-10-18(31(30-17)12-34-4)28-22(33)27-15-6-5-13(9-14(15)24)35-16-7-8-25-21-20(16)26-11-19(32)29-21/h5-8,10-11,14H,9,12H2,1-4H3,(H,25,29,32)(H2,27,28,33).

What are the key properties of 1-[3-tert-butyl-1-(methoxymethyl)pyrazol-5-yl]-3-[6-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]cyclohexa-1,3-dien-1-yl]urea?

1-[3-tert-butyl-1-(methoxymethyl)pyrazol-5-yl]-3-[6-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]cyclohexa-1,3-dien-1-yl]urea has a molecular weight of 483.50 g/mol, XLogP of 3.13, 6 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-(methoxymethyl)pyrazol-5-yl]-3-[6-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]cyclohexa-1,3-dien-1-yl]urea is sourced from PubChem (CID 163657748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).