1-[4-[6-ethyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-hydroxy-2-phenylethanone

C27H26F3N3O2 — CID 70819331

IUPAC1-[4-[6-ethyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-hydroxy-2-phenylethanone
SMILESCCc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)C(O)c4ccccc4)c(C)c3)n2c1
InChIInChI=1S/C27H26F3N3O2/c1-3-18-14-22(31-12-11-27(28,29)30)26-32-15-23(33(26)16-18)20-9-10-21(17(2)13-20)25(35)24(34)19-7-5-4-6-8-19/h4-10,13-16,24,31,34H,3,11-12H2,1-2H3
InChIKeyKTSNTCZDEMHWIU-UHFFFAOYSA-N
MW481.52 g/mol
LogP6.15
Rot. Bonds8

About 1-[4-[6-ethyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-hydroxy-2-phenylethanone

1-[4-[6-ethyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-hydroxy-2-phenylethanone (PubChem CID 70819331) has the molecular formula C27H26F3N3O2 and a molecular weight of 481.52 g/mol. Its IUPAC name is 1-[4-[6-ethyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-hydroxy-2-phenylethanone.

Molecular Properties

Compound Name1-[4-[6-ethyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-hydroxy-2-phenylethanone
PubChem CID70819331
Molecular FormulaC27H26F3N3O2
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Name1-[4-[6-ethyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-hydroxy-2-phenylethanone
SMILESCCc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)C(O)c4ccccc4)c(C)c3)n2c1
InChIInChI=1S/C27H26F3N3O2/c1-3-18-14-22(31-12-11-27(28,29)30)26-32-15-23(33(26)16-18)20-9-10-21(17(2)13-20)25(35)24(34)19-7-5-4-6-8-19/h4-10,13-16,24,31,34H,3,11-12H2,1-2H3
InChIKeyKTSNTCZDEMHWIU-UHFFFAOYSA-N
XLogP6.15
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-ethyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-hydroxy-2-phenylethanone?
The IUPAC name of 1-[4-[6-ethyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-hydroxy-2-phenylethanone (CID 70819331) is 1-[4-[6-ethyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-hydroxy-2-phenylethanone.
What is the SMILES notation for 1-[4-[6-ethyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-hydroxy-2-phenylethanone?
The canonical SMILES for 1-[4-[6-ethyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-hydroxy-2-phenylethanone is CCc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)C(O)c4ccccc4)c(C)c3)n2c1.
What is the InChIKey of 1-[4-[6-ethyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-hydroxy-2-phenylethanone?
The InChIKey is KTSNTCZDEMHWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O2/c1-3-18-14-22(31-12-11-27(28,29)30)26-32-15-23(33(26)16-18)20-9-10-21(17(2)13-20)25(35)24(34)19-7-5-4-6-8-19/h4-10,13-16,24,31,34H,3,11-12H2,1-2H3.
What are the key properties of 1-[4-[6-ethyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-hydroxy-2-phenylethanone?
1-[4-[6-ethyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-hydroxy-2-phenylethanone has a molecular weight of 481.52 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-ethyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-hydroxy-2-phenylethanone is sourced from PubChem (CID 70819331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).