N-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3,5-difluorobenzamide

C27H16ClF5N6O2 — CID 127041356

About N-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3,5-difluorobenzamide

N-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3,5-difluorobenzamide (PubChem CID 127041356) has the molecular formula C27H16ClF5N6O2 and a molecular weight of 586.91 g/mol. Its IUPAC name is N-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3,5-difluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3,5-difluorobenzamide
• PubChem CID: 127041356
• Molecular Formula: C27H16ClF5N6O2
• Molecular Weight: 586.91 g/mol
• Exact Mass: 586.09
• IUPAC Name: N-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3,5-difluorobenzamide
• SMILES: O=C(Nc1cccc(-c2cnc3c(NC(=O)c4cc(F)cc(F)c4)nccn23)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C27H16ClF5N6O2/c28-21-5-4-19(12-20(21)27(31,32)33)37-26(41)36-18-3-1-2-14(10-18)22-13-35-24-23(34-6-7-39(22)24)38-25(40)15-8-16(29)11-17(30)9-15/h1-13H,(H,34,38,40)(H2,36,37,41)
• InChIKey: GLXDKZVSOGQKPQ-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 100.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.91
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3,5-difluorobenzamide?

The IUPAC name of N-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3,5-difluorobenzamide (CID 127041356) is N-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3,5-difluorobenzamide.

What is the SMILES notation for N-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3,5-difluorobenzamide?

The canonical SMILES for N-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3,5-difluorobenzamide is O=C(Nc1cccc(-c2cnc3c(NC(=O)c4cc(F)cc(F)c4)nccn23)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of N-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3,5-difluorobenzamide?

The InChIKey is GLXDKZVSOGQKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16ClF5N6O2/c28-21-5-4-19(12-20(21)27(31,32)33)37-26(41)36-18-3-1-2-14(10-18)22-13-35-24-23(34-6-7-39(22)24)38-25(40)15-8-16(29)11-17(30)9-15/h1-13H,(H,34,38,40)(H2,36,37,41).

What are the key properties of N-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3,5-difluorobenzamide?

N-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3,5-difluorobenzamide has a molecular weight of 586.91 g/mol, XLogP of 7.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-3,5-difluorobenzamide is sourced from PubChem (CID 127041356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).