4-bromo-N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]benzamide

C26H17BrF2N6O2 — CID 127040379

IUPAC4-bromo-N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]benzamide
SMILESO=C(Nc1cccc(-c2cnc3c(NC(=O)c4ccc(Br)cc4)nccn23)c1)Nc1ccc(F)cc1F
InChIInChI=1S/C26H17BrF2N6O2/c27-17-6-4-15(5-7-17)25(36)34-23-24-31-14-22(35(24)11-10-30-23)16-2-1-3-19(12-16)32-26(37)33-21-9-8-18(28)13-20(21)29/h1-14H,(H,30,34,36)(H2,32,33,37)
InChIKeyNFLHVPYJODCZBH-UHFFFAOYSA-N
MW563.36 g/mol
LogP6.33
Rot. Bonds5

About 4-bromo-N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]benzamide

4-bromo-N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]benzamide (PubChem CID 127040379) has the molecular formula C26H17BrF2N6O2 and a molecular weight of 563.36 g/mol. Its IUPAC name is 4-bromo-N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]benzamide
PubChem CID127040379
Molecular FormulaC26H17BrF2N6O2
Molecular Weight563.36 g/mol
Exact Mass562.06
IUPAC Name4-bromo-N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]benzamide
SMILESO=C(Nc1cccc(-c2cnc3c(NC(=O)c4ccc(Br)cc4)nccn23)c1)Nc1ccc(F)cc1F
InChIInChI=1S/C26H17BrF2N6O2/c27-17-6-4-15(5-7-17)25(36)34-23-24-31-14-22(35(24)11-10-30-23)16-2-1-3-19(12-16)32-26(37)33-21-9-8-18(28)13-20(21)29/h1-14H,(H,30,34,36)(H2,32,33,37)
InChIKeyNFLHVPYJODCZBH-UHFFFAOYSA-N
XLogP6.33
TPSA100.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.36
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]benzamide?
The IUPAC name of 4-bromo-N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]benzamide (CID 127040379) is 4-bromo-N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]benzamide is O=C(Nc1cccc(-c2cnc3c(NC(=O)c4ccc(Br)cc4)nccn23)c1)Nc1ccc(F)cc1F.
What is the InChIKey of 4-bromo-N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]benzamide?
The InChIKey is NFLHVPYJODCZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17BrF2N6O2/c27-17-6-4-15(5-7-17)25(36)34-23-24-31-14-22(35(24)11-10-30-23)16-2-1-3-19(12-16)32-26(37)33-21-9-8-18(28)13-20(21)29/h1-14H,(H,30,34,36)(H2,32,33,37).
What are the key properties of 4-bromo-N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]benzamide?
4-bromo-N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]benzamide has a molecular weight of 563.36 g/mol, XLogP of 6.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]benzamide is sourced from PubChem (CID 127040379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).