3-amino-6-[3-[[(4,7-difluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenyl]pyrazine-2-carboxylic acid

C21H18F2N4O2 — CID 71111169

IUPAC3-amino-6-[3-[[(4,7-difluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenyl]pyrazine-2-carboxylic acid
SMILESNc1ncc(-c2cccc(CNC3CCc4c(F)ccc(F)c43)c2)nc1C(=O)O
InChIInChI=1S/C21H18F2N4O2/c22-14-5-6-15(23)18-13(14)4-7-16(18)25-9-11-2-1-3-12(8-11)17-10-26-20(24)19(27-17)21(28)29/h1-3,5-6,8,10,16,25H,4,7,9H2,(H2,24,26)(H,28,29)
InChIKeySBVPSLDNNNFGQZ-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.48
Rot. Bonds5

About 3-amino-6-[3-[[(4,7-difluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenyl]pyrazine-2-carboxylic acid

3-amino-6-[3-[[(4,7-difluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenyl]pyrazine-2-carboxylic acid (PubChem CID 71111169) has the molecular formula C21H18F2N4O2 and a molecular weight of 396.40 g/mol. Its IUPAC name is 3-amino-6-[3-[[(4,7-difluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-6-[3-[[(4,7-difluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenyl]pyrazine-2-carboxylic acid
PubChem CID71111169
Molecular FormulaC21H18F2N4O2
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name3-amino-6-[3-[[(4,7-difluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenyl]pyrazine-2-carboxylic acid
SMILESNc1ncc(-c2cccc(CNC3CCc4c(F)ccc(F)c43)c2)nc1C(=O)O
InChIInChI=1S/C21H18F2N4O2/c22-14-5-6-15(23)18-13(14)4-7-16(18)25-9-11-2-1-3-12(8-11)17-10-26-20(24)19(27-17)21(28)29/h1-3,5-6,8,10,16,25H,4,7,9H2,(H2,24,26)(H,28,29)
InChIKeySBVPSLDNNNFGQZ-UHFFFAOYSA-N
XLogP3.48
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[3-[[(4,7-difluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenyl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-amino-6-[3-[[(4,7-difluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenyl]pyrazine-2-carboxylic acid (CID 71111169) is 3-amino-6-[3-[[(4,7-difluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-amino-6-[3-[[(4,7-difluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-amino-6-[3-[[(4,7-difluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenyl]pyrazine-2-carboxylic acid is Nc1ncc(-c2cccc(CNC3CCc4c(F)ccc(F)c43)c2)nc1C(=O)O.
What is the InChIKey of 3-amino-6-[3-[[(4,7-difluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenyl]pyrazine-2-carboxylic acid?
The InChIKey is SBVPSLDNNNFGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O2/c22-14-5-6-15(23)18-13(14)4-7-16(18)25-9-11-2-1-3-12(8-11)17-10-26-20(24)19(27-17)21(28)29/h1-3,5-6,8,10,16,25H,4,7,9H2,(H2,24,26)(H,28,29).
What are the key properties of 3-amino-6-[3-[[(4,7-difluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenyl]pyrazine-2-carboxylic acid?
3-amino-6-[3-[[(4,7-difluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenyl]pyrazine-2-carboxylic acid has a molecular weight of 396.40 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[3-[[(4,7-difluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 71111169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).