3-[2-(4-bromophenyl)ethylamino]-6-cyano-N-[2-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide

C22H18BrF2N5O — CID 67086589

IUPAC3-[2-(4-bromophenyl)ethylamino]-6-cyano-N-[2-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
SMILESN#Cc1cnc(NCCc2ccc(Br)cc2)c(C(=O)NCCc2ccc(F)c(F)c2)n1
InChIInChI=1S/C22H18BrF2N5O/c23-16-4-1-14(2-5-16)7-9-27-21-20(30-17(12-26)13-29-21)22(31)28-10-8-15-3-6-18(24)19(25)11-15/h1-6,11,13H,7-10H2,(H,27,29)(H,28,31)
InChIKeyHNEVZAZMBNMPLW-UHFFFAOYSA-N
MW486.32 g/mol
LogP4.02
Rot. Bonds8

About 3-[2-(4-bromophenyl)ethylamino]-6-cyano-N-[2-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide

3-[2-(4-bromophenyl)ethylamino]-6-cyano-N-[2-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide (PubChem CID 67086589) has the molecular formula C22H18BrF2N5O and a molecular weight of 486.32 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)ethylamino]-6-cyano-N-[2-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)ethylamino]-6-cyano-N-[2-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
PubChem CID67086589
Molecular FormulaC22H18BrF2N5O
Molecular Weight486.32 g/mol
Exact Mass485.07
IUPAC Name3-[2-(4-bromophenyl)ethylamino]-6-cyano-N-[2-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
SMILESN#Cc1cnc(NCCc2ccc(Br)cc2)c(C(=O)NCCc2ccc(F)c(F)c2)n1
InChIInChI=1S/C22H18BrF2N5O/c23-16-4-1-14(2-5-16)7-9-27-21-20(30-17(12-26)13-29-21)22(31)28-10-8-15-3-6-18(24)19(25)11-15/h1-6,11,13H,7-10H2,(H,27,29)(H,28,31)
InChIKeyHNEVZAZMBNMPLW-UHFFFAOYSA-N
XLogP4.02
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.32
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-cyano-N-[2-(3,4-difluorophenyl)ethyl]-3-fluoropyrazine-2-carboxamide
CID 67086169
3-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[2-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
CID 122525627
5-bromo-N-[2-(3,4-difluorophenyl)ethyl]furan-2-carboxamide
CID 110795401
N-[2-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide
CID 110788258
N-[2-(4-bromophenyl)ethyl]-2-chloro-5-fluoropyrimidin-4-amine
CID 87926310
6-[2-(4-bromophenyl)ethylamino]pyrimidine-4-carbonitrile
CID 115143046
N-[2-(4-bromophenyl)ethyl]-1-cyanoformamide
CID 115172450
5-cyano-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazine-2-carboxamide
CID 167925836
5-[2-(4-bromophenyl)ethylcarbamoyl]pyridine-2-carboxylic acid
CID 154857316
5-[2-(4-chlorophenyl)ethylamino]-N-[2-(4-fluorophenyl)ethyl]pyridine-2-carboxamide
CID 109192321
3-cyano-N-[2-(3,4-difluorophenyl)ethyl]oxetane-3-carboxamide
CID 115184813
6-cyano-N-[2-(4-methylphenyl)ethyl]pyridine-2-carboxamide
CID 115116559

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)ethylamino]-6-cyano-N-[2-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?
The IUPAC name of 3-[2-(4-bromophenyl)ethylamino]-6-cyano-N-[2-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide (CID 67086589) is 3-[2-(4-bromophenyl)ethylamino]-6-cyano-N-[2-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-[2-(4-bromophenyl)ethylamino]-6-cyano-N-[2-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-[2-(4-bromophenyl)ethylamino]-6-cyano-N-[2-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide is N#Cc1cnc(NCCc2ccc(Br)cc2)c(C(=O)NCCc2ccc(F)c(F)c2)n1.
What is the InChIKey of 3-[2-(4-bromophenyl)ethylamino]-6-cyano-N-[2-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?
The InChIKey is HNEVZAZMBNMPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrF2N5O/c23-16-4-1-14(2-5-16)7-9-27-21-20(30-17(12-26)13-29-21)22(31)28-10-8-15-3-6-18(24)19(25)11-15/h1-6,11,13H,7-10H2,(H,27,29)(H,28,31).
What are the key properties of 3-[2-(4-bromophenyl)ethylamino]-6-cyano-N-[2-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?
3-[2-(4-bromophenyl)ethylamino]-6-cyano-N-[2-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide has a molecular weight of 486.32 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)ethylamino]-6-cyano-N-[2-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 67086589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).