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

C20H16F3N7O — CID 44547899

IUPAC1-[3-[7-(5-methyl-1,2,4-triazin-3-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCc1cnnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)n1
InChIInChI=1S/C20H16F3N7O/c1-12-9-26-29-18(27-12)14-5-6-30-16(10-24-17(30)8-14)13-3-2-4-15(7-13)28-19(31)25-11-20(21,22)23/h2-10H,11H2,1H3,(H2,25,28,31)
InChIKeyJNWWSXCTQXGEBH-UHFFFAOYSA-N
MW427.39 g/mol
LogP3.85
Rot. Bonds4

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

1-[3-[7-(5-methyl-1,2,4-triazin-3-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 44547899) has the molecular formula C20H16F3N7O and a molecular weight of 427.39 g/mol. Its IUPAC name is 1-[3-[7-(5-methyl-1,2,4-triazin-3-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-(5-methyl-1,2,4-triazin-3-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID44547899
Molecular FormulaC20H16F3N7O
Molecular Weight427.39 g/mol
Exact Mass427.14
IUPAC Name1-[3-[7-(5-methyl-1,2,4-triazin-3-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCc1cnnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)n1
InChIInChI=1S/C20H16F3N7O/c1-12-9-26-29-18(27-12)14-5-6-30-16(10-24-17(30)8-14)13-3-2-4-15(7-13)28-19(31)25-11-20(21,22)23/h2-10H,11H2,1H3,(H2,25,28,31)
InChIKeyJNWWSXCTQXGEBH-UHFFFAOYSA-N
XLogP3.85
TPSA97.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 53.85
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-methyl-1,2,4-triazin-3-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[7-(5-methyl-1,2,4-triazin-3-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 44547899) is 1-[3-[7-(5-methyl-1,2,4-triazin-3-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-methyl-1,2,4-triazin-3-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[7-(5-methyl-1,2,4-triazin-3-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is Cc1cnnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)n1.
What is the InChIKey of 1-[3-[7-(5-methyl-1,2,4-triazin-3-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is JNWWSXCTQXGEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N7O/c1-12-9-26-29-18(27-12)14-5-6-30-16(10-24-17(30)8-14)13-3-2-4-15(7-13)28-19(31)25-11-20(21,22)23/h2-10H,11H2,1H3,(H2,25,28,31).
What are the key properties of 1-[3-[7-(5-methyl-1,2,4-triazin-3-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-(5-methyl-1,2,4-triazin-3-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 427.39 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-(5-methyl-1,2,4-triazin-3-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 44547899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).