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

C20H17F3N6O — CID 59321086

IUPAC1-[3-[7-(4-methylimidazol-1-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCc1cn(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cn1
InChIInChI=1S/C20H17F3N6O/c1-13-10-28(12-26-13)16-5-6-29-17(9-24-18(29)8-16)14-3-2-4-15(7-14)27-19(30)25-11-20(21,22)23/h2-10,12H,11H2,1H3,(H2,25,27,30)
InChIKeyYMRQDHCMFHGZCK-UHFFFAOYSA-N
MW414.39 g/mol
LogP4.18
Rot. Bonds4

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

1-[3-[7-(4-methylimidazol-1-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 59321086) has the molecular formula C20H17F3N6O and a molecular weight of 414.39 g/mol. Its IUPAC name is 1-[3-[7-(4-methylimidazol-1-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-(4-methylimidazol-1-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID59321086
Molecular FormulaC20H17F3N6O
Molecular Weight414.39 g/mol
Exact Mass414.14
IUPAC Name1-[3-[7-(4-methylimidazol-1-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCc1cn(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cn1
InChIInChI=1S/C20H17F3N6O/c1-13-10-28(12-26-13)16-5-6-29-17(9-24-18(29)8-16)14-3-2-4-15(7-14)27-19(30)25-11-20(21,22)23/h2-10,12H,11H2,1H3,(H2,25,27,30)
InChIKeyYMRQDHCMFHGZCK-UHFFFAOYSA-N
XLogP4.18
TPSA76.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(4-methylimidazol-1-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[7-(4-methylimidazol-1-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 59321086) is 1-[3-[7-(4-methylimidazol-1-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-[7-(4-methylimidazol-1-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[7-(4-methylimidazol-1-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is Cc1cn(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cn1.
What is the InChIKey of 1-[3-[7-(4-methylimidazol-1-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is YMRQDHCMFHGZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O/c1-13-10-28(12-26-13)16-5-6-29-17(9-24-18(29)8-16)14-3-2-4-15(7-14)27-19(30)25-11-20(21,22)23/h2-10,12H,11H2,1H3,(H2,25,27,30).
What are the key properties of 1-[3-[7-(4-methylimidazol-1-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-(4-methylimidazol-1-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 414.39 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-(4-methylimidazol-1-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 59321086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).