1-[3-[7-[[2-[2-methoxyethyl(methyl)amino]ethoxyamino]methyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C23H29F3N6O3 — CID 121257925

IUPAC1-[3-[7-[[2-[2-methoxyethyl(methyl)amino]ethoxyamino]methyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCOCCN(C)CCONCc1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1
InChIInChI=1S/C23H29F3N6O3/c1-31(8-10-34-2)9-11-35-29-14-17-6-7-32-20(15-27-21(32)12-17)18-4-3-5-19(13-18)30-22(33)28-16-23(24,25)26/h3-7,12-13,15,29H,8-11,14,16H2,1-2H3,(H2,28,30,33)
InChIKeyWNSSZYJGNZHBDT-UHFFFAOYSA-N
MW494.52 g/mol
LogP3.28
Rot. Bonds12

About 1-[3-[7-[[2-[2-methoxyethyl(methyl)amino]ethoxyamino]methyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-[[2-[2-methoxyethyl(methyl)amino]ethoxyamino]methyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 121257925) has the molecular formula C23H29F3N6O3 and a molecular weight of 494.52 g/mol. Its IUPAC name is 1-[3-[7-[[2-[2-methoxyethyl(methyl)amino]ethoxyamino]methyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-[[2-[2-methoxyethyl(methyl)amino]ethoxyamino]methyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID121257925
Molecular FormulaC23H29F3N6O3
Molecular Weight494.52 g/mol
Exact Mass494.23
IUPAC Name1-[3-[7-[[2-[2-methoxyethyl(methyl)amino]ethoxyamino]methyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCOCCN(C)CCONCc1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1
InChIInChI=1S/C23H29F3N6O3/c1-31(8-10-34-2)9-11-35-29-14-17-6-7-32-20(15-27-21(32)12-17)18-4-3-5-19(13-18)30-22(33)28-16-23(24,25)26/h3-7,12-13,15,29H,8-11,14,16H2,1-2H3,(H2,28,30,33)
InChIKeyWNSSZYJGNZHBDT-UHFFFAOYSA-N
XLogP3.28
TPSA92.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[[2-[2-methoxyethyl(methyl)amino]ethoxyamino]methyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[7-[[2-[2-methoxyethyl(methyl)amino]ethoxyamino]methyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 121257925) is 1-[3-[7-[[2-[2-methoxyethyl(methyl)amino]ethoxyamino]methyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-[7-[[2-[2-methoxyethyl(methyl)amino]ethoxyamino]methyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[7-[[2-[2-methoxyethyl(methyl)amino]ethoxyamino]methyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is COCCN(C)CCONCc1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1.
What is the InChIKey of 1-[3-[7-[[2-[2-methoxyethyl(methyl)amino]ethoxyamino]methyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is WNSSZYJGNZHBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N6O3/c1-31(8-10-34-2)9-11-35-29-14-17-6-7-32-20(15-27-21(32)12-17)18-4-3-5-19(13-18)30-22(33)28-16-23(24,25)26/h3-7,12-13,15,29H,8-11,14,16H2,1-2H3,(H2,28,30,33).
What are the key properties of 1-[3-[7-[[2-[2-methoxyethyl(methyl)amino]ethoxyamino]methyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-[[2-[2-methoxyethyl(methyl)amino]ethoxyamino]methyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 494.52 g/mol, XLogP of 3.28, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[[2-[2-methoxyethyl(methyl)amino]ethoxyamino]methyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 121257925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).