2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid

C23H17F3N4O3 — CID 11539743

IUPAC2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid
SMILESO=C(O)Cc1cnc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n2ccnc12
InChIInChI=1S/C23H17F3N4O3/c24-23(25,26)17-5-3-15(4-6-17)22(33)29-18-7-1-14(2-8-18)11-19-28-13-16(12-20(31)32)21-27-9-10-30(19)21/h1-10,13H,11-12H2,(H,29,33)(H,31,32)
InChIKeyWZNQTDXNZPDILL-UHFFFAOYSA-N
MW454.41 g/mol
LogP4.22
Rot. Bonds6

About 2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid

2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid (PubChem CID 11539743) has the molecular formula C23H17F3N4O3 and a molecular weight of 454.41 g/mol. Its IUPAC name is 2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid
PubChem CID11539743
Molecular FormulaC23H17F3N4O3
Molecular Weight454.41 g/mol
Exact Mass454.13
IUPAC Name2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid
SMILESO=C(O)Cc1cnc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n2ccnc12
InChIInChI=1S/C23H17F3N4O3/c24-23(25,26)17-5-3-15(4-6-17)22(33)29-18-7-1-14(2-8-18)11-19-28-13-16(12-20(31)32)21-27-9-10-30(19)21/h1-10,13H,11-12H2,(H,29,33)(H,31,32)
InChIKeyWZNQTDXNZPDILL-UHFFFAOYSA-N
XLogP4.22
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid with MolForge

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Related Compounds

Bi-671800
CID 45270144
3-({7-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)benzoic acid
CID 23646627
N-(2-phenylimidazo[1,2-a]pyridin-3-yl)benzamide
CID 748028
N-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 56929808
3-(Imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide
CID 24827068
US9718828, Example, 397
CID 71226110
US9718828, Example, 486
CID 71226521
4-(8-amino-3-((6R,8aS)-octahydroindolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 76902377
4-(8-amino-3-((6R,8aS)-3-oxooctahydroindolizin-6-yl) imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 77105257
US10087188, Example 46
CID 90283189
US10087188, Example 1
CID 121454909
US10087188, Example 13
CID 121454977

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid?
The IUPAC name of 2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid (CID 11539743) is 2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid.
What is the SMILES notation for 2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid?
The canonical SMILES for 2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid is O=C(O)Cc1cnc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n2ccnc12.
What is the InChIKey of 2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid?
The InChIKey is WZNQTDXNZPDILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O3/c24-23(25,26)17-5-3-15(4-6-17)22(33)29-18-7-1-14(2-8-18)11-19-28-13-16(12-20(31)32)21-27-9-10-30(19)21/h1-10,13H,11-12H2,(H,29,33)(H,31,32).
What are the key properties of 2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid?
2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid has a molecular weight of 454.41 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid is sourced from PubChem (CID 11539743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).