3-chloro-N-[3-[3-[(3-chloro-4-fluorobenzoyl)amino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide

C27H18Cl2FN5O2 — CID 127042805

IUPAC3-chloro-N-[3-[3-[(3-chloro-4-fluorobenzoyl)amino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nccn3c(-c4cccc(NC(=O)c5ccc(F)c(Cl)c5)c4)cnc23)cc1Cl
InChIInChI=1S/C27H18Cl2FN5O2/c1-15-5-6-17(12-20(15)28)27(37)34-24-25-32-14-23(35(25)10-9-31-24)16-3-2-4-19(11-16)33-26(36)18-7-8-22(30)21(29)13-18/h2-14H,1H3,(H,33,36)(H,31,34,37)
InChIKeyGNCONYDSUOOIPS-UHFFFAOYSA-N
MW534.38 g/mol
LogP6.66
Rot. Bonds5

About 3-chloro-N-[3-[3-[(3-chloro-4-fluorobenzoyl)amino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide

3-chloro-N-[3-[3-[(3-chloro-4-fluorobenzoyl)amino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide (PubChem CID 127042805) has the molecular formula C27H18Cl2FN5O2 and a molecular weight of 534.38 g/mol. Its IUPAC name is 3-chloro-N-[3-[3-[(3-chloro-4-fluorobenzoyl)amino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[3-[3-[(3-chloro-4-fluorobenzoyl)amino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide
PubChem CID127042805
Molecular FormulaC27H18Cl2FN5O2
Molecular Weight534.38 g/mol
Exact Mass533.08
IUPAC Name3-chloro-N-[3-[3-[(3-chloro-4-fluorobenzoyl)amino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nccn3c(-c4cccc(NC(=O)c5ccc(F)c(Cl)c5)c4)cnc23)cc1Cl
InChIInChI=1S/C27H18Cl2FN5O2/c1-15-5-6-17(12-20(15)28)27(37)34-24-25-32-14-23(35(25)10-9-31-24)16-3-2-4-19(11-16)33-26(36)18-7-8-22(30)21(29)13-18/h2-14H,1H3,(H,33,36)(H,31,34,37)
InChIKeyGNCONYDSUOOIPS-UHFFFAOYSA-N
XLogP6.66
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.38
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[3-[(3-chloro-4-fluorobenzoyl)amino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide?
The IUPAC name of 3-chloro-N-[3-[3-[(3-chloro-4-fluorobenzoyl)amino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide (CID 127042805) is 3-chloro-N-[3-[3-[(3-chloro-4-fluorobenzoyl)amino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide.
What is the SMILES notation for 3-chloro-N-[3-[3-[(3-chloro-4-fluorobenzoyl)amino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide?
The canonical SMILES for 3-chloro-N-[3-[3-[(3-chloro-4-fluorobenzoyl)amino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2nccn3c(-c4cccc(NC(=O)c5ccc(F)c(Cl)c5)c4)cnc23)cc1Cl.
What is the InChIKey of 3-chloro-N-[3-[3-[(3-chloro-4-fluorobenzoyl)amino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide?
The InChIKey is GNCONYDSUOOIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2FN5O2/c1-15-5-6-17(12-20(15)28)27(37)34-24-25-32-14-23(35(25)10-9-31-24)16-3-2-4-19(11-16)33-26(36)18-7-8-22(30)21(29)13-18/h2-14H,1H3,(H,33,36)(H,31,34,37).
What are the key properties of 3-chloro-N-[3-[3-[(3-chloro-4-fluorobenzoyl)amino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide?
3-chloro-N-[3-[3-[(3-chloro-4-fluorobenzoyl)amino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide has a molecular weight of 534.38 g/mol, XLogP of 6.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[3-[(3-chloro-4-fluorobenzoyl)amino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide is sourced from PubChem (CID 127042805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).