1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C27H26F3N9O3 — CID 44529691

About 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 44529691) has the molecular formula C27H26F3N9O3 and a molecular weight of 581.56 g/mol. Its IUPAC name is 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 44529691
• Molecular Formula: C27H26F3N9O3
• Molecular Weight: 581.56 g/mol
• Exact Mass: 581.21
• IUPAC Name: 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: CCn1c(-c2nonc2N)nc2c(-c3cccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c3)ncc(OCCCN)c21
• InChI: InChI=1S/C27H26F3N9O3/c1-2-39-23-19(41-11-5-10-31)14-33-20(21(23)36-25(39)22-24(32)38-42-37-22)15-6-3-8-17(12-15)34-26(40)35-18-9-4-7-16(13-18)27(28,29)30/h3-4,6-9,12-14H,2,5,10-11,31H2,1H3,(H2,32,38)(H2,34,35,40)
• InChIKey: JZLDAYLROCHGRQ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 172.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.56
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 44529691) is 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is CCn1c(-c2nonc2N)nc2c(-c3cccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c3)ncc(OCCCN)c21.

What is the InChIKey of 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is JZLDAYLROCHGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N9O3/c1-2-39-23-19(41-11-5-10-31)14-33-20(21(23)36-25(39)22-24(32)38-42-37-22)15-6-3-8-17(12-15)34-26(40)35-18-9-4-7-16(13-18)27(28,29)30/h3-4,6-9,12-14H,2,5,10-11,31H2,1H3,(H2,32,38)(H2,34,35,40).

What are the key properties of 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 581.56 g/mol, XLogP of 5.14, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 44529691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).