1-[3-[7-[2-[1-(2-hydroxyethyl)imidazol-2-yl]ethynyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C23H19F3N6O2 — CID 86766786

IUPAC1-[3-[7-[2-[1-(2-hydroxyethyl)imidazol-2-yl]ethynyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(C#Cc4nccn4CCO)ccn23)c1
InChIInChI=1S/C23H19F3N6O2/c24-23(25,26)15-29-22(34)30-18-3-1-2-17(13-18)19-14-28-21-12-16(6-8-32(19)21)4-5-20-27-7-9-31(20)10-11-33/h1-3,6-9,12-14,33H,10-11,15H2,(H2,29,30,34)
InChIKeyMUEXACBVOKHMHK-UHFFFAOYSA-N
MW468.44 g/mol
LogP3.27
Rot. Bonds5

About 1-[3-[7-[2-[1-(2-hydroxyethyl)imidazol-2-yl]ethynyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-[2-[1-(2-hydroxyethyl)imidazol-2-yl]ethynyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 86766786) has the molecular formula C23H19F3N6O2 and a molecular weight of 468.44 g/mol. Its IUPAC name is 1-[3-[7-[2-[1-(2-hydroxyethyl)imidazol-2-yl]ethynyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-[2-[1-(2-hydroxyethyl)imidazol-2-yl]ethynyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID86766786
Molecular FormulaC23H19F3N6O2
Molecular Weight468.44 g/mol
Exact Mass468.15
IUPAC Name1-[3-[7-[2-[1-(2-hydroxyethyl)imidazol-2-yl]ethynyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(C#Cc4nccn4CCO)ccn23)c1
InChIInChI=1S/C23H19F3N6O2/c24-23(25,26)15-29-22(34)30-18-3-1-2-17(13-18)19-14-28-21-12-16(6-8-32(19)21)4-5-20-27-7-9-31(20)10-11-33/h1-3,6-9,12-14,33H,10-11,15H2,(H2,29,30,34)
InChIKeyMUEXACBVOKHMHK-UHFFFAOYSA-N
XLogP3.27
TPSA96.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[2-[1-(2-hydroxyethyl)imidazol-2-yl]ethynyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[7-[2-[1-(2-hydroxyethyl)imidazol-2-yl]ethynyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 86766786) is 1-[3-[7-[2-[1-(2-hydroxyethyl)imidazol-2-yl]ethynyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-[7-[2-[1-(2-hydroxyethyl)imidazol-2-yl]ethynyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[7-[2-[1-(2-hydroxyethyl)imidazol-2-yl]ethynyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(C#Cc4nccn4CCO)ccn23)c1.
What is the InChIKey of 1-[3-[7-[2-[1-(2-hydroxyethyl)imidazol-2-yl]ethynyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is MUEXACBVOKHMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O2/c24-23(25,26)15-29-22(34)30-18-3-1-2-17(13-18)19-14-28-21-12-16(6-8-32(19)21)4-5-20-27-7-9-31(20)10-11-33/h1-3,6-9,12-14,33H,10-11,15H2,(H2,29,30,34).
What are the key properties of 1-[3-[7-[2-[1-(2-hydroxyethyl)imidazol-2-yl]ethynyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-[2-[1-(2-hydroxyethyl)imidazol-2-yl]ethynyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 468.44 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[2-[1-(2-hydroxyethyl)imidazol-2-yl]ethynyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 86766786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).