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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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).