1-[3-[4-amino-2-(ethoxymethyl)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]urea

C22H27F3N6O2 — CID 22729795

IUPAC1-[3-[4-amino-2-(ethoxymethyl)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCOCc1nc2c(N)nc(C)c(C)c2n1CCCNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H27F3N6O2/c1-4-33-12-17-30-18-19(13(2)14(3)28-20(18)26)31(17)11-5-10-27-21(32)29-16-8-6-15(7-9-16)22(23,24)25/h6-9H,4-5,10-12H2,1-3H3,(H2,26,28)(H2,27,29,32)
InChIKeyGYPABZOHUHATSZ-UHFFFAOYSA-N
MW464.49 g/mol
LogP4.40
Rot. Bonds8

About 1-[3-[4-amino-2-(ethoxymethyl)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[3-[4-amino-2-(ethoxymethyl)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 22729795) has the molecular formula C22H27F3N6O2 and a molecular weight of 464.49 g/mol. Its IUPAC name is 1-[3-[4-amino-2-(ethoxymethyl)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[4-amino-2-(ethoxymethyl)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID22729795
Molecular FormulaC22H27F3N6O2
Molecular Weight464.49 g/mol
Exact Mass464.21
IUPAC Name1-[3-[4-amino-2-(ethoxymethyl)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCOCc1nc2c(N)nc(C)c(C)c2n1CCCNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H27F3N6O2/c1-4-33-12-17-30-18-19(13(2)14(3)28-20(18)26)31(17)11-5-10-27-21(32)29-16-8-6-15(7-9-16)22(23,24)25/h6-9H,4-5,10-12H2,1-3H3,(H2,26,28)(H2,27,29,32)
InChIKeyGYPABZOHUHATSZ-UHFFFAOYSA-N
XLogP4.40
TPSA107.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-2-(ethoxymethyl)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[4-amino-2-(ethoxymethyl)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 22729795) is 1-[3-[4-amino-2-(ethoxymethyl)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[4-amino-2-(ethoxymethyl)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[4-amino-2-(ethoxymethyl)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]urea is CCOCc1nc2c(N)nc(C)c(C)c2n1CCCNC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[3-[4-amino-2-(ethoxymethyl)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is GYPABZOHUHATSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O2/c1-4-33-12-17-30-18-19(13(2)14(3)28-20(18)26)31(17)11-5-10-27-21(32)29-16-8-6-15(7-9-16)22(23,24)25/h6-9H,4-5,10-12H2,1-3H3,(H2,26,28)(H2,27,29,32).
What are the key properties of 1-[3-[4-amino-2-(ethoxymethyl)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-[4-amino-2-(ethoxymethyl)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 464.49 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-2-(ethoxymethyl)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 22729795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).