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

C29H26F4N4O2 — CID 153390322

IUPAC5-[3-(1,2-dihydropyridin-3-yl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide;ethane
SMILESCC.O=C(Nc1ccc(F)cc1)c1cc(-c2cccn3c(C4=CC=CNC4)c(CO)nc23)ccc1C(F)(F)F
InChIInChI=1S/C27H20F4N4O2.C2H6/c28-18-6-8-19(9-7-18)33-26(37)21-13-16(5-10-22(21)27(29,30)31)20-4-2-12-35-24(17-3-1-11-32-14-17)23(15-36)34-25(20)35;1-2/h1-13,32,36H,14-15H2,(H,33,37);1-2H3
InChIKeyIYGFNNIISLGEMF-UHFFFAOYSA-N
MW538.55 g/mol
LogP6.43
Rot. Bonds5

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

5-[3-(1,2-dihydropyridin-3-yl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide;ethane (PubChem CID 153390322) has the molecular formula C29H26F4N4O2 and a molecular weight of 538.55 g/mol. Its IUPAC name is 5-[3-(1,2-dihydropyridin-3-yl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide;ethane.

Molecular Properties

Compound Name5-[3-(1,2-dihydropyridin-3-yl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide;ethane
PubChem CID153390322
Molecular FormulaC29H26F4N4O2
Molecular Weight538.55 g/mol
Exact Mass538.20
IUPAC Name5-[3-(1,2-dihydropyridin-3-yl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide;ethane
SMILESCC.O=C(Nc1ccc(F)cc1)c1cc(-c2cccn3c(C4=CC=CNC4)c(CO)nc23)ccc1C(F)(F)F
InChIInChI=1S/C27H20F4N4O2.C2H6/c28-18-6-8-19(9-7-18)33-26(37)21-13-16(5-10-22(21)27(29,30)31)20-4-2-12-35-24(17-3-1-11-32-14-17)23(15-36)34-25(20)35;1-2/h1-13,32,36H,14-15H2,(H,33,37);1-2H3
InChIKeyIYGFNNIISLGEMF-UHFFFAOYSA-N
XLogP6.43
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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US10087188, Example 99
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N-{4-[(4-(2-Fluoroethyl)piperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-[2-(imidazo[1,2-a]pyridin-3-yl)ethynyl]-4-methylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,2-dihydropyridin-3-yl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide;ethane?
The IUPAC name of 5-[3-(1,2-dihydropyridin-3-yl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide;ethane (CID 153390322) is 5-[3-(1,2-dihydropyridin-3-yl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide;ethane.
What is the SMILES notation for 5-[3-(1,2-dihydropyridin-3-yl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide;ethane?
The canonical SMILES for 5-[3-(1,2-dihydropyridin-3-yl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide;ethane is CC.O=C(Nc1ccc(F)cc1)c1cc(-c2cccn3c(C4=CC=CNC4)c(CO)nc23)ccc1C(F)(F)F.
What is the InChIKey of 5-[3-(1,2-dihydropyridin-3-yl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide;ethane?
The InChIKey is IYGFNNIISLGEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4N4O2.C2H6/c28-18-6-8-19(9-7-18)33-26(37)21-13-16(5-10-22(21)27(29,30)31)20-4-2-12-35-24(17-3-1-11-32-14-17)23(15-36)34-25(20)35;1-2/h1-13,32,36H,14-15H2,(H,33,37);1-2H3.
What are the key properties of 5-[3-(1,2-dihydropyridin-3-yl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide;ethane?
5-[3-(1,2-dihydropyridin-3-yl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide;ethane has a molecular weight of 538.55 g/mol, XLogP of 6.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,2-dihydropyridin-3-yl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide;ethane is sourced from PubChem (CID 153390322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).