3-cyano-5-(cyclopropylamino)-6-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrazine-2-carboxylic acid

C20H20F2N6O2 — CID 118309407

IUPAC3-cyano-5-(cyclopropylamino)-6-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrazine-2-carboxylic acid
SMILESN#Cc1nc(NC2CC2)c(N2CCN(Cc3ccc(F)cc3F)CC2)nc1C(=O)O
InChIInChI=1S/C20H20F2N6O2/c21-13-2-1-12(15(22)9-13)11-27-5-7-28(8-6-27)19-18(24-14-3-4-14)25-16(10-23)17(26-19)20(29)30/h1-2,9,14H,3-8,11H2,(H,24,25)(H,29,30)
InChIKeyRSYHJQQMCPIHCU-UHFFFAOYSA-N
MW414.42 g/mol
LogP2.22
Rot. Bonds6

About 3-cyano-5-(cyclopropylamino)-6-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrazine-2-carboxylic acid

3-cyano-5-(cyclopropylamino)-6-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrazine-2-carboxylic acid (PubChem CID 118309407) has the molecular formula C20H20F2N6O2 and a molecular weight of 414.42 g/mol. Its IUPAC name is 3-cyano-5-(cyclopropylamino)-6-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-cyano-5-(cyclopropylamino)-6-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrazine-2-carboxylic acid
PubChem CID118309407
Molecular FormulaC20H20F2N6O2
Molecular Weight414.42 g/mol
Exact Mass414.16
IUPAC Name3-cyano-5-(cyclopropylamino)-6-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrazine-2-carboxylic acid
SMILESN#Cc1nc(NC2CC2)c(N2CCN(Cc3ccc(F)cc3F)CC2)nc1C(=O)O
InChIInChI=1S/C20H20F2N6O2/c21-13-2-1-12(15(22)9-13)11-27-5-7-28(8-6-27)19-18(24-14-3-4-14)25-16(10-23)17(26-19)20(29)30/h1-2,9,14H,3-8,11H2,(H,24,25)(H,29,30)
InChIKeyRSYHJQQMCPIHCU-UHFFFAOYSA-N
XLogP2.22
TPSA105.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(cyclopropylamino)-3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazine-5-carbonitrile
CID 90037467
N-cyclopropyl-3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid
CID 127024728
N-cyclopropyl-2-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid
CID 127024455
3-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylquinoxalin-2-amine
CID 90039147
N-cyclopropyl-3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-2-amine
CID 118308589
3-cyano-5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-(propan-2-ylamino)pyrazine-2-carboxylic acid
CID 118309503
4-[[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 172712720
[4-[[4-[2-(cyclopropylamino)-7-methylpyrido[3,4-b]pyrazin-3-yl]piperazin-1-yl]methyl]-3-fluorophenyl]methanol
CID 129256804
2-(cyclopropylamino)-3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N,N-dimethylpyrido[3,4-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 127024292
1-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(oxolan-3-ylamino)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-2-ol
CID 177191026
1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[(3-hydroxycyclobutyl)amino]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol
CID 177190956
N-(2,2-difluoroethyl)-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid
CID 127024191

Frequently Asked Questions

What is the IUPAC name of 3-cyano-5-(cyclopropylamino)-6-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-cyano-5-(cyclopropylamino)-6-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrazine-2-carboxylic acid (CID 118309407) is 3-cyano-5-(cyclopropylamino)-6-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-cyano-5-(cyclopropylamino)-6-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-cyano-5-(cyclopropylamino)-6-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrazine-2-carboxylic acid is N#Cc1nc(NC2CC2)c(N2CCN(Cc3ccc(F)cc3F)CC2)nc1C(=O)O.
What is the InChIKey of 3-cyano-5-(cyclopropylamino)-6-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrazine-2-carboxylic acid?
The InChIKey is RSYHJQQMCPIHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N6O2/c21-13-2-1-12(15(22)9-13)11-27-5-7-28(8-6-27)19-18(24-14-3-4-14)25-16(10-23)17(26-19)20(29)30/h1-2,9,14H,3-8,11H2,(H,24,25)(H,29,30).
What are the key properties of 3-cyano-5-(cyclopropylamino)-6-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrazine-2-carboxylic acid?
3-cyano-5-(cyclopropylamino)-6-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 414.42 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-5-(cyclopropylamino)-6-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 118309407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).