1-[3-[7-[(E)-2-pyridin-2-ylethenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride

C23H19ClF3N5O — CID 138541503

About 1-[3-[7-[(E)-2-pyridin-2-ylethenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride

1-[3-[7-[(E)-2-pyridin-2-ylethenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride (PubChem CID 138541503) has the molecular formula C23H19ClF3N5O and a molecular weight of 473.89 g/mol. Its IUPAC name is 1-[3-[7-[(E)-2-pyridin-2-ylethenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride.

Molecular Properties

• Compound Name: 1-[3-[7-[(E)-2-pyridin-2-ylethenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride
• PubChem CID: 138541503
• Molecular Formula: C23H19ClF3N5O
• Molecular Weight: 473.89 g/mol
• Exact Mass: 473.12
• IUPAC Name: 1-[3-[7-[(E)-2-pyridin-2-ylethenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride
• SMILES: Cl.O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(/C=C/c4ccccn4)ccn23)c1
• InChI: InChI=1S/C23H18F3N5O.ClH/c24-23(25,26)15-29-22(32)30-19-6-3-4-17(13-19)20-14-28-21-12-16(9-11-31(20)21)7-8-18-5-1-2-10-27-18;/h1-14H,15H2,(H2,29,30,32);1H/b8-7+
• InChIKey: BRYLZNSHVXUFMC-USRGLUTNSA-N
• XLogP: 5.67
• TPSA: 71.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.89
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[(E)-2-pyridin-2-ylethenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride?

The IUPAC name of 1-[3-[7-[(E)-2-pyridin-2-ylethenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride (CID 138541503) is 1-[3-[7-[(E)-2-pyridin-2-ylethenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride.

What is the SMILES notation for 1-[3-[7-[(E)-2-pyridin-2-ylethenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride?

The canonical SMILES for 1-[3-[7-[(E)-2-pyridin-2-ylethenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride is Cl.O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(/C=C/c4ccccn4)ccn23)c1.

What is the InChIKey of 1-[3-[7-[(E)-2-pyridin-2-ylethenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride?

The InChIKey is BRYLZNSHVXUFMC-USRGLUTNSA-N. The full InChI is InChI=1S/C23H18F3N5O.ClH/c24-23(25,26)15-29-22(32)30-19-6-3-4-17(13-19)20-14-28-21-12-16(9-11-31(20)21)7-8-18-5-1-2-10-27-18;/h1-14H,15H2,(H2,29,30,32);1H/b8-7+;.

What are the key properties of 1-[3-[7-[(E)-2-pyridin-2-ylethenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride?

1-[3-[7-[(E)-2-pyridin-2-ylethenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride has a molecular weight of 473.89 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-[(E)-2-pyridin-2-ylethenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride is sourced from PubChem (CID 138541503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).