4-[[[6-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid

C28H21F3N6O3 — CID 46878733

IUPAC4-[[[6-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid
SMILESO=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccc(C(=O)O)cc3)n2)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H21F3N6O3/c29-28(30,31)20-4-2-6-22(14-20)35-27(40)34-21-5-1-3-19(13-21)23-16-37-12-11-32-25(37)24(36-23)33-15-17-7-9-18(10-8-17)26(38)39/h1-14,16H,15H2,(H,33,36)(H,38,39)(H2,34,35,40)
InChIKeyKOMBODFBKQOZRA-UHFFFAOYSA-N
MW546.51 g/mol
LogP6.37
Rot. Bonds7

About 4-[[[6-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid

4-[[[6-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid (PubChem CID 46878733) has the molecular formula C28H21F3N6O3 and a molecular weight of 546.51 g/mol. Its IUPAC name is 4-[[[6-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[6-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid
PubChem CID46878733
Molecular FormulaC28H21F3N6O3
Molecular Weight546.51 g/mol
Exact Mass546.16
IUPAC Name4-[[[6-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid
SMILESO=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccc(C(=O)O)cc3)n2)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H21F3N6O3/c29-28(30,31)20-4-2-6-22(14-20)35-27(40)34-21-5-1-3-19(13-21)23-16-37-12-11-32-25(37)24(36-23)33-15-17-7-9-18(10-8-17)26(38)39/h1-14,16H,15H2,(H,33,36)(H,38,39)(H2,34,35,40)
InChIKeyKOMBODFBKQOZRA-UHFFFAOYSA-N
XLogP6.37
TPSA120.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.51
LogP ≤ 56.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[[[6-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[6-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid (CID 46878733) is 4-[[[6-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[6-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[6-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid is O=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccc(C(=O)O)cc3)n2)c1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[[[6-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid?
The InChIKey is KOMBODFBKQOZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N6O3/c29-28(30,31)20-4-2-6-22(14-20)35-27(40)34-21-5-1-3-19(13-21)23-16-37-12-11-32-25(37)24(36-23)33-15-17-7-9-18(10-8-17)26(38)39/h1-14,16H,15H2,(H,33,36)(H,38,39)(H2,34,35,40).
What are the key properties of 4-[[[6-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid?
4-[[[6-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid has a molecular weight of 546.51 g/mol, XLogP of 6.37, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 46878733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).