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

C28H19Cl2F3N6O2 — CID 127042616

IUPAC3-chloro-N-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nccn3c(-c4cccc(NC(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)c4)cnc23)cc1Cl
InChIInChI=1S/C28H19Cl2F3N6O2/c1-15-5-6-17(12-22(15)30)26(40)38-24-25-35-14-23(39(25)10-9-34-24)16-3-2-4-18(11-16)36-27(41)37-19-7-8-21(29)20(13-19)28(31,32)33/h2-14H,1H3,(H,34,38,40)(H2,36,37,41)
InChIKeyPTRGUOLXNKABFT-UHFFFAOYSA-N
MW599.40 g/mol
LogP7.93
Rot. Bonds5

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

3-chloro-N-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide (PubChem CID 127042616) has the molecular formula C28H19Cl2F3N6O2 and a molecular weight of 599.40 g/mol. Its IUPAC name is 3-chloro-N-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide
PubChem CID127042616
Molecular FormulaC28H19Cl2F3N6O2
Molecular Weight599.40 g/mol
Exact Mass598.09
IUPAC Name3-chloro-N-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nccn3c(-c4cccc(NC(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)c4)cnc23)cc1Cl
InChIInChI=1S/C28H19Cl2F3N6O2/c1-15-5-6-17(12-22(15)30)26(40)38-24-25-35-14-23(39(25)10-9-34-24)16-3-2-4-18(11-16)36-27(41)37-19-7-8-21(29)20(13-19)28(31,32)33/h2-14H,1H3,(H,34,38,40)(H2,36,37,41)
InChIKeyPTRGUOLXNKABFT-UHFFFAOYSA-N
XLogP7.93
TPSA100.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.40
LogP ≤ 57.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide?
The IUPAC name of 3-chloro-N-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide (CID 127042616) is 3-chloro-N-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide.
What is the SMILES notation for 3-chloro-N-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide?
The canonical SMILES for 3-chloro-N-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2nccn3c(-c4cccc(NC(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)c4)cnc23)cc1Cl.
What is the InChIKey of 3-chloro-N-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide?
The InChIKey is PTRGUOLXNKABFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Cl2F3N6O2/c1-15-5-6-17(12-22(15)30)26(40)38-24-25-35-14-23(39(25)10-9-34-24)16-3-2-4-18(11-16)36-27(41)37-19-7-8-21(29)20(13-19)28(31,32)33/h2-14H,1H3,(H,34,38,40)(H2,36,37,41).
What are the key properties of 3-chloro-N-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide?
3-chloro-N-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide has a molecular weight of 599.40 g/mol, XLogP of 7.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide is sourced from PubChem (CID 127042616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).