2-fluoro-N-[7-[3-(hydroxymethyl)phenyl]-3-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-8-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

C29H23F4N5O3 — CID 122609266

IUPAC2-fluoro-N-[7-[3-(hydroxymethyl)phenyl]-3-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-8-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESCC(C)(O)c1cnc2c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)c(-c3cccc(CO)c3)ccn12
InChIInChI=1S/C29H23F4N5O3/c1-28(2,41)23-14-36-26-24(18(7-10-38(23)26)17-6-3-5-16(11-17)15-39)37-27(40)20-12-19(25-34-8-4-9-35-25)21(13-22(20)30)29(31,32)33/h3-14,39,41H,15H2,1-2H3,(H,37,40)
InChIKeyUMTBJPDFHJGHJG-UHFFFAOYSA-N
MW565.53 g/mol
LogP5.59
Rot. Bonds6

About 2-fluoro-N-[7-[3-(hydroxymethyl)phenyl]-3-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-8-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

2-fluoro-N-[7-[3-(hydroxymethyl)phenyl]-3-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-8-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 122609266) has the molecular formula C29H23F4N5O3 and a molecular weight of 565.53 g/mol. Its IUPAC name is 2-fluoro-N-[7-[3-(hydroxymethyl)phenyl]-3-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-8-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[7-[3-(hydroxymethyl)phenyl]-3-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-8-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
PubChem CID122609266
Molecular FormulaC29H23F4N5O3
Molecular Weight565.53 g/mol
Exact Mass565.17
IUPAC Name2-fluoro-N-[7-[3-(hydroxymethyl)phenyl]-3-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-8-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESCC(C)(O)c1cnc2c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)c(-c3cccc(CO)c3)ccn12
InChIInChI=1S/C29H23F4N5O3/c1-28(2,41)23-14-36-26-24(18(7-10-38(23)26)17-6-3-5-16(11-17)15-39)37-27(40)20-12-19(25-34-8-4-9-35-25)21(13-22(20)30)29(31,32)33/h3-14,39,41H,15H2,1-2H3,(H,37,40)
InChIKeyUMTBJPDFHJGHJG-UHFFFAOYSA-N
XLogP5.59
TPSA112.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.53
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-fluoro-N-[7-[3-(hydroxymethyl)phenyl]-3-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-8-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[7-[3-(hydroxymethyl)phenyl]-3-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-8-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[7-[3-(hydroxymethyl)phenyl]-3-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-8-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 122609266) is 2-fluoro-N-[7-[3-(hydroxymethyl)phenyl]-3-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-8-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[7-[3-(hydroxymethyl)phenyl]-3-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-8-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[7-[3-(hydroxymethyl)phenyl]-3-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-8-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is CC(C)(O)c1cnc2c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)c(-c3cccc(CO)c3)ccn12.
What is the InChIKey of 2-fluoro-N-[7-[3-(hydroxymethyl)phenyl]-3-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-8-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is UMTBJPDFHJGHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F4N5O3/c1-28(2,41)23-14-36-26-24(18(7-10-38(23)26)17-6-3-5-16(11-17)15-39)37-27(40)20-12-19(25-34-8-4-9-35-25)21(13-22(20)30)29(31,32)33/h3-14,39,41H,15H2,1-2H3,(H,37,40).
What are the key properties of 2-fluoro-N-[7-[3-(hydroxymethyl)phenyl]-3-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-8-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
2-fluoro-N-[7-[3-(hydroxymethyl)phenyl]-3-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-8-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 565.53 g/mol, XLogP of 5.59, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[7-[3-(hydroxymethyl)phenyl]-3-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-8-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 122609266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).