1-[3-[3-(4,4-difluorobutyl)-5-methylcyclohexa-1,5-dien-1-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea

C29H33F2N5O — CID 162558690

About 1-[3-[3-(4,4-difluorobutyl)-5-methylcyclohexa-1,5-dien-1-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea

1-[3-[3-(4,4-difluorobutyl)-5-methylcyclohexa-1,5-dien-1-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea (PubChem CID 162558690) has the molecular formula C29H33F2N5O and a molecular weight of 505.61 g/mol. Its IUPAC name is 1-[3-[3-(4,4-difluorobutyl)-5-methylcyclohexa-1,5-dien-1-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea.

Molecular Properties

• Compound Name: 1-[3-[3-(4,4-difluorobutyl)-5-methylcyclohexa-1,5-dien-1-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea
• PubChem CID: 162558690
• Molecular Formula: C29H33F2N5O
• Molecular Weight: 505.61 g/mol
• Exact Mass: 505.27
• IUPAC Name: 1-[3-[3-(4,4-difluorobutyl)-5-methylcyclohexa-1,5-dien-1-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea
• SMILES: CC1=CC(c2cnc3ccc(NC(=O)NCCCCc4ccccc4)nc3n2)=CC(CCCC(F)F)C1
• InChI: InChI=1S/C29H33F2N5O/c1-20-16-22(11-7-12-26(30)31)18-23(17-20)25-19-33-24-13-14-27(35-28(24)34-25)36-29(37)32-15-6-5-10-21-8-3-2-4-9-21/h2-4,8-9,13-14,17-19,22,26H,5-7,10-12,15-16H2,1H3,(H2,32,34,35,36,37)
• InChIKey: JHZLDMOSLILPPO-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 79.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.61
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(4,4-difluorobutyl)-5-methylcyclohexa-1,5-dien-1-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea?

The IUPAC name of 1-[3-[3-(4,4-difluorobutyl)-5-methylcyclohexa-1,5-dien-1-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea (CID 162558690) is 1-[3-[3-(4,4-difluorobutyl)-5-methylcyclohexa-1,5-dien-1-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea.

What is the SMILES notation for 1-[3-[3-(4,4-difluorobutyl)-5-methylcyclohexa-1,5-dien-1-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea?

The canonical SMILES for 1-[3-[3-(4,4-difluorobutyl)-5-methylcyclohexa-1,5-dien-1-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea is CC1=CC(c2cnc3ccc(NC(=O)NCCCCc4ccccc4)nc3n2)=CC(CCCC(F)F)C1.

What is the InChIKey of 1-[3-[3-(4,4-difluorobutyl)-5-methylcyclohexa-1,5-dien-1-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea?

The InChIKey is JHZLDMOSLILPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N5O/c1-20-16-22(11-7-12-26(30)31)18-23(17-20)25-19-33-24-13-14-27(35-28(24)34-25)36-29(37)32-15-6-5-10-21-8-3-2-4-9-21/h2-4,8-9,13-14,17-19,22,26H,5-7,10-12,15-16H2,1H3,(H2,32,34,35,36,37).

What are the key properties of 1-[3-[3-(4,4-difluorobutyl)-5-methylcyclohexa-1,5-dien-1-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea?

1-[3-[3-(4,4-difluorobutyl)-5-methylcyclohexa-1,5-dien-1-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea has a molecular weight of 505.61 g/mol, XLogP of 6.95, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-(4,4-difluorobutyl)-5-methylcyclohexa-1,5-dien-1-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea is sourced from PubChem (CID 162558690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).