1-[3-[7-(5-methoxypyrimidin-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C21H17F3N6O2 — CID 44547897

IUPAC1-[3-[7-(5-methoxypyrimidin-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCOc1cncnc1-c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1
InChIInChI=1S/C21H17F3N6O2/c1-32-17-10-25-12-28-19(17)14-5-6-30-16(9-26-18(30)8-14)13-3-2-4-15(7-13)29-20(31)27-11-21(22,23)24/h2-10,12H,11H2,1H3,(H2,27,29,31)
InChIKeyDEILROTUWLHUBI-UHFFFAOYSA-N
MW442.40 g/mol
LogP4.15
Rot. Bonds5

About 1-[3-[7-(5-methoxypyrimidin-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-(5-methoxypyrimidin-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 44547897) has the molecular formula C21H17F3N6O2 and a molecular weight of 442.40 g/mol. Its IUPAC name is 1-[3-[7-(5-methoxypyrimidin-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-(5-methoxypyrimidin-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID44547897
Molecular FormulaC21H17F3N6O2
Molecular Weight442.40 g/mol
Exact Mass442.14
IUPAC Name1-[3-[7-(5-methoxypyrimidin-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCOc1cncnc1-c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1
InChIInChI=1S/C21H17F3N6O2/c1-32-17-10-25-12-28-19(17)14-5-6-30-16(9-26-18(30)8-14)13-3-2-4-15(7-13)29-20(31)27-11-21(22,23)24/h2-10,12H,11H2,1H3,(H2,27,29,31)
InChIKeyDEILROTUWLHUBI-UHFFFAOYSA-N
XLogP4.15
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(5-methoxypyrimidin-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[7-(5-methoxypyrimidin-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 44547897) is 1-[3-[7-(5-methoxypyrimidin-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-[7-(5-methoxypyrimidin-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[7-(5-methoxypyrimidin-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is COc1cncnc1-c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1.
What is the InChIKey of 1-[3-[7-(5-methoxypyrimidin-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is DEILROTUWLHUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O2/c1-32-17-10-25-12-28-19(17)14-5-6-30-16(9-26-18(30)8-14)13-3-2-4-15(7-13)29-20(31)27-11-21(22,23)24/h2-10,12H,11H2,1H3,(H2,27,29,31).
What are the key properties of 1-[3-[7-(5-methoxypyrimidin-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-(5-methoxypyrimidin-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 442.40 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-(5-methoxypyrimidin-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 44547897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).