1-[3-[7-[5-fluoro-4-(methylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;2,2,2-trifluoroacetic acid

C23H18F7N7O3 — CID 138541469

IUPAC1-[3-[7-[5-fluoro-4-(methylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;2,2,2-trifluoroacetic acid
SMILESCNc1nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)ncc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H17F4N7O.C2HF3O2/c1-26-19-15(22)9-28-18(31-19)13-5-6-32-16(10-27-17(32)8-13)12-3-2-4-14(7-12)30-20(33)29-11-21(23,24)25;3-2(4,5)1(6)7/h2-10H,11H2,1H3,(H,26,28,31)(H2,29,30,33);(H,6,7)
InChIKeyGKXVEHGLQHUDMJ-UHFFFAOYSA-N
MW573.43 g/mol
LogP4.96
Rot. Bonds5

About 1-[3-[7-[5-fluoro-4-(methylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;2,2,2-trifluoroacetic acid

1-[3-[7-[5-fluoro-4-(methylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;2,2,2-trifluoroacetic acid (PubChem CID 138541469) has the molecular formula C23H18F7N7O3 and a molecular weight of 573.43 g/mol. Its IUPAC name is 1-[3-[7-[5-fluoro-4-(methylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-[7-[5-fluoro-4-(methylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;2,2,2-trifluoroacetic acid
PubChem CID138541469
Molecular FormulaC23H18F7N7O3
Molecular Weight573.43 g/mol
Exact Mass573.14
IUPAC Name1-[3-[7-[5-fluoro-4-(methylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;2,2,2-trifluoroacetic acid
SMILESCNc1nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)ncc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H17F4N7O.C2HF3O2/c1-26-19-15(22)9-28-18(31-19)13-5-6-32-16(10-27-17(32)8-13)12-3-2-4-14(7-12)30-20(33)29-11-21(23,24)25;3-2(4,5)1(6)7/h2-10H,11H2,1H3,(H,26,28,31)(H2,29,30,33);(H,6,7)
InChIKeyGKXVEHGLQHUDMJ-UHFFFAOYSA-N
XLogP4.96
TPSA133.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.43
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[3-[7-[5-fluoro-4-(methylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-[3-[7-(5-amino-4-chloropyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 86766770
1-[3-[7-(2H-triazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59320990
1-[3-[7-[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 86766773
3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]benzamide
CID 59320936
1-[3-(7-methylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59321130
1-[3-(7-methoxyimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59320981
1-[3-[7-[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride
CID 138541479
1-[3-[7-(5-methyl-1,3-oxazol-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59320919
1-[3-[7-(2,4-dimethyl-1,3-oxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59321020
1-[3-[7-(4-methyl-1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59321119
1-(2,2,2-trifluoroethyl)-3-[3-[7-(1,4,5-trimethylpyrazol-3-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]urea
CID 59321137
1-[3-[7-(1-ethylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59321171

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[5-fluoro-4-(methylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-[7-[5-fluoro-4-(methylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;2,2,2-trifluoroacetic acid (CID 138541469) is 1-[3-[7-[5-fluoro-4-(methylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-[7-[5-fluoro-4-(methylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-[7-[5-fluoro-4-(methylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;2,2,2-trifluoroacetic acid is CNc1nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)ncc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-[7-[5-fluoro-4-(methylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is GKXVEHGLQHUDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N7O.C2HF3O2/c1-26-19-15(22)9-28-18(31-19)13-5-6-32-16(10-27-17(32)8-13)12-3-2-4-14(7-12)30-20(33)29-11-21(23,24)25;3-2(4,5)1(6)7/h2-10H,11H2,1H3,(H,26,28,31)(H2,29,30,33);(H,6,7).
What are the key properties of 1-[3-[7-[5-fluoro-4-(methylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;2,2,2-trifluoroacetic acid?
1-[3-[7-[5-fluoro-4-(methylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 573.43 g/mol, XLogP of 4.96, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[5-fluoro-4-(methylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138541469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).