5-[3-(2,3-difluorophenyl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide

C28H17F6N3O2 — CID 146307520

IUPAC5-[3-(2,3-difluorophenyl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(F)cc1)c1cc(-c2cccn3c(-c4cccc(F)c4F)c(CO)nc23)ccc1C(F)(F)F
InChIInChI=1S/C28H17F6N3O2/c29-16-7-9-17(10-8-16)35-27(39)20-13-15(6-11-21(20)28(32,33)34)18-4-2-12-37-25(23(14-38)36-26(18)37)19-3-1-5-22(30)24(19)31/h1-13,38H,14H2,(H,35,39)
InChIKeyQRKAMKDNHYRZQV-UHFFFAOYSA-N
MW541.45 g/mol
LogP6.85
Rot. Bonds5

About 5-[3-(2,3-difluorophenyl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide

5-[3-(2,3-difluorophenyl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide (PubChem CID 146307520) has the molecular formula C28H17F6N3O2 and a molecular weight of 541.45 g/mol. Its IUPAC name is 5-[3-(2,3-difluorophenyl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name5-[3-(2,3-difluorophenyl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide
PubChem CID146307520
Molecular FormulaC28H17F6N3O2
Molecular Weight541.45 g/mol
Exact Mass541.12
IUPAC Name5-[3-(2,3-difluorophenyl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(F)cc1)c1cc(-c2cccn3c(-c4cccc(F)c4F)c(CO)nc23)ccc1C(F)(F)F
InChIInChI=1S/C28H17F6N3O2/c29-16-7-9-17(10-8-16)35-27(39)20-13-15(6-11-21(20)28(32,33)34)18-4-2-12-37-25(23(14-38)36-26(18)37)19-3-1-5-22(30)24(19)31/h1-13,38H,14H2,(H,35,39)
InChIKeyQRKAMKDNHYRZQV-UHFFFAOYSA-N
XLogP6.85
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.45
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,3-difluorophenyl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide?
The IUPAC name of 5-[3-(2,3-difluorophenyl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide (CID 146307520) is 5-[3-(2,3-difluorophenyl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 5-[3-(2,3-difluorophenyl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide?
The canonical SMILES for 5-[3-(2,3-difluorophenyl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide is O=C(Nc1ccc(F)cc1)c1cc(-c2cccn3c(-c4cccc(F)c4F)c(CO)nc23)ccc1C(F)(F)F.
What is the InChIKey of 5-[3-(2,3-difluorophenyl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide?
The InChIKey is QRKAMKDNHYRZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F6N3O2/c29-16-7-9-17(10-8-16)35-27(39)20-13-15(6-11-21(20)28(32,33)34)18-4-2-12-37-25(23(14-38)36-26(18)37)19-3-1-5-22(30)24(19)31/h1-13,38H,14H2,(H,35,39).
What are the key properties of 5-[3-(2,3-difluorophenyl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide?
5-[3-(2,3-difluorophenyl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide has a molecular weight of 541.45 g/mol, XLogP of 6.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,3-difluorophenyl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 146307520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).