3-amino-6-[3-[[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenyl]-N-methylpyrazine-2-carboxamide

C22H22FN5O — CID 68652004

IUPAC3-amino-6-[3-[[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenyl]-N-methylpyrazine-2-carboxamide
SMILESCNC(=O)c1nc(-c2cccc(CNC3CCc4cc(F)ccc43)c2)cnc1N
InChIInChI=1S/C22H22FN5O/c1-25-22(29)20-21(24)27-12-19(28-20)15-4-2-3-13(9-15)11-26-18-8-5-14-10-16(23)6-7-17(14)18/h2-4,6-7,9-10,12,18,26H,5,8,11H2,1H3,(H2,24,27)(H,25,29)
InChIKeyRRZZKTBPQOKPGJ-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.00
Rot. Bonds5

About 3-amino-6-[3-[[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenyl]-N-methylpyrazine-2-carboxamide

3-amino-6-[3-[[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenyl]-N-methylpyrazine-2-carboxamide (PubChem CID 68652004) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is 3-amino-6-[3-[[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenyl]-N-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[3-[[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenyl]-N-methylpyrazine-2-carboxamide
PubChem CID68652004
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC Name3-amino-6-[3-[[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenyl]-N-methylpyrazine-2-carboxamide
SMILESCNC(=O)c1nc(-c2cccc(CNC3CCc4cc(F)ccc43)c2)cnc1N
InChIInChI=1S/C22H22FN5O/c1-25-22(29)20-21(24)27-12-19(28-20)15-4-2-3-13(9-15)11-26-18-8-5-14-10-16(23)6-7-17(14)18/h2-4,6-7,9-10,12,18,26H,5,8,11H2,1H3,(H2,24,27)(H,25,29)
InChIKeyRRZZKTBPQOKPGJ-UHFFFAOYSA-N
XLogP3.00
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.00
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-[[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenyl]-N-methylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-[3-[[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenyl]-N-methylpyrazine-2-carboxamide (CID 68652004) is 3-amino-6-[3-[[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenyl]-N-methylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[3-[[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenyl]-N-methylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-[3-[[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenyl]-N-methylpyrazine-2-carboxamide is CNC(=O)c1nc(-c2cccc(CNC3CCc4cc(F)ccc43)c2)cnc1N.
What is the InChIKey of 3-amino-6-[3-[[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenyl]-N-methylpyrazine-2-carboxamide?
The InChIKey is RRZZKTBPQOKPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O/c1-25-22(29)20-21(24)27-12-19(28-20)15-4-2-3-13(9-15)11-26-18-8-5-14-10-16(23)6-7-17(14)18/h2-4,6-7,9-10,12,18,26H,5,8,11H2,1H3,(H2,24,27)(H,25,29).
What are the key properties of 3-amino-6-[3-[[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenyl]-N-methylpyrazine-2-carboxamide?
3-amino-6-[3-[[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenyl]-N-methylpyrazine-2-carboxamide has a molecular weight of 391.45 g/mol, XLogP of 3.00, 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-[[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenyl]-N-methylpyrazine-2-carboxamide is sourced from PubChem (CID 68652004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).