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

C21H17F3N6O — CID 44547001

IUPAC1-[3-[7-(2-methylpyrimidin-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCc1nccc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)n1
InChIInChI=1S/C21H17F3N6O/c1-13-25-7-5-17(28-13)14-6-8-30-18(11-26-19(30)10-14)15-3-2-4-16(9-15)29-20(31)27-12-21(22,23)24/h2-11H,12H2,1H3,(H2,27,29,31)
InChIKeyVSYUQTBCUZLAOX-UHFFFAOYSA-N
MW426.40 g/mol
LogP4.45
Rot. Bonds4

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

1-[3-[7-(2-methylpyrimidin-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 44547001) has the molecular formula C21H17F3N6O and a molecular weight of 426.40 g/mol. Its IUPAC name is 1-[3-[7-(2-methylpyrimidin-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-(2-methylpyrimidin-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID44547001
Molecular FormulaC21H17F3N6O
Molecular Weight426.40 g/mol
Exact Mass426.14
IUPAC Name1-[3-[7-(2-methylpyrimidin-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCc1nccc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)n1
InChIInChI=1S/C21H17F3N6O/c1-13-25-7-5-17(28-13)14-6-8-30-18(11-26-19(30)10-14)15-3-2-4-16(9-15)29-20(31)27-12-21(22,23)24/h2-11H,12H2,1H3,(H2,27,29,31)
InChIKeyVSYUQTBCUZLAOX-UHFFFAOYSA-N
XLogP4.45
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(2-methylpyrimidin-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[7-(2-methylpyrimidin-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 44547001) is 1-[3-[7-(2-methylpyrimidin-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-(2-methylpyrimidin-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[7-(2-methylpyrimidin-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is Cc1nccc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)n1.
What is the InChIKey of 1-[3-[7-(2-methylpyrimidin-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is VSYUQTBCUZLAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O/c1-13-25-7-5-17(28-13)14-6-8-30-18(11-26-19(30)10-14)15-3-2-4-16(9-15)29-20(31)27-12-21(22,23)24/h2-11H,12H2,1H3,(H2,27,29,31).
What are the key properties of 1-[3-[7-(2-methylpyrimidin-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-(2-methylpyrimidin-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 426.40 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-(2-methylpyrimidin-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 44547001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).