3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-N-[2-(dimethylamino)ethyl]pyrazine-2-carboxamide

C24H25ClF3N7O2 — CID 59708554

IUPAC3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-N-[2-(dimethylamino)ethyl]pyrazine-2-carboxamide
SMILESCN(C)CCNC(=O)c1nc(-c2cccc(CNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cnc1N
InChIInChI=1S/C24H25ClF3N7O2/c1-35(2)9-8-30-22(36)20-21(29)31-13-19(34-20)15-5-3-4-14(10-15)12-32-23(37)33-16-6-7-18(25)17(11-16)24(26,27)28/h3-7,10-11,13H,8-9,12H2,1-2H3,(H2,29,31)(H,30,36)(H2,32,33,37)
InChIKeyVZCLOAVNAMUQFZ-UHFFFAOYSA-N
MW535.96 g/mol
LogP4.01
Rot. Bonds8

About 3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-N-[2-(dimethylamino)ethyl]pyrazine-2-carboxamide

3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-N-[2-(dimethylamino)ethyl]pyrazine-2-carboxamide (PubChem CID 59708554) has the molecular formula C24H25ClF3N7O2 and a molecular weight of 535.96 g/mol. Its IUPAC name is 3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-N-[2-(dimethylamino)ethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-N-[2-(dimethylamino)ethyl]pyrazine-2-carboxamide
PubChem CID59708554
Molecular FormulaC24H25ClF3N7O2
Molecular Weight535.96 g/mol
Exact Mass535.17
IUPAC Name3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-N-[2-(dimethylamino)ethyl]pyrazine-2-carboxamide
SMILESCN(C)CCNC(=O)c1nc(-c2cccc(CNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cnc1N
InChIInChI=1S/C24H25ClF3N7O2/c1-35(2)9-8-30-22(36)20-21(29)31-13-19(34-20)15-5-3-4-14(10-15)12-32-23(37)33-16-6-7-18(25)17(11-16)24(26,27)28/h3-7,10-11,13H,8-9,12H2,1-2H3,(H2,29,31)(H,30,36)(H2,32,33,37)
InChIKeyVZCLOAVNAMUQFZ-UHFFFAOYSA-N
XLogP4.01
TPSA125.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.96
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-N-[2-(dimethylamino)ethyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-N-[2-(dimethylamino)ethyl]pyrazine-2-carboxamide (CID 59708554) is 3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-N-[2-(dimethylamino)ethyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-N-[2-(dimethylamino)ethyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-N-[2-(dimethylamino)ethyl]pyrazine-2-carboxamide is CN(C)CCNC(=O)c1nc(-c2cccc(CNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cnc1N.
What is the InChIKey of 3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-N-[2-(dimethylamino)ethyl]pyrazine-2-carboxamide?
The InChIKey is VZCLOAVNAMUQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF3N7O2/c1-35(2)9-8-30-22(36)20-21(29)31-13-19(34-20)15-5-3-4-14(10-15)12-32-23(37)33-16-6-7-18(25)17(11-16)24(26,27)28/h3-7,10-11,13H,8-9,12H2,1-2H3,(H2,29,31)(H,30,36)(H2,32,33,37).
What are the key properties of 3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-N-[2-(dimethylamino)ethyl]pyrazine-2-carboxamide?
3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-N-[2-(dimethylamino)ethyl]pyrazine-2-carboxamide has a molecular weight of 535.96 g/mol, XLogP of 4.01, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-N-[2-(dimethylamino)ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 59708554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).