3-amino-N-[5-(5-amino-3,3-difluoroazepan-1-yl)-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyrazine-2-carboxamide

C21H23F3N8O — CID 74983188

IUPAC3-amino-N-[5-(5-amino-3,3-difluoroazepan-1-yl)-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyrazine-2-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3ccccc3F)cnc2N)c1N1CCC(N)CC(F)(F)C1
InChIInChI=1S/C21H23F3N8O/c1-31-20(32-7-6-12(25)8-21(23,24)11-32)16(10-28-31)30-19(33)17-18(26)27-9-15(29-17)13-4-2-3-5-14(13)22/h2-5,9-10,12H,6-8,11,25H2,1H3,(H2,26,27)(H,30,33)
InChIKeyZZBJYTBWZCWFCE-UHFFFAOYSA-N
MW460.46 g/mol
LogP2.41
Rot. Bonds4

About 3-amino-N-[5-(5-amino-3,3-difluoroazepan-1-yl)-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyrazine-2-carboxamide

3-amino-N-[5-(5-amino-3,3-difluoroazepan-1-yl)-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyrazine-2-carboxamide (PubChem CID 74983188) has the molecular formula C21H23F3N8O and a molecular weight of 460.46 g/mol. Its IUPAC name is 3-amino-N-[5-(5-amino-3,3-difluoroazepan-1-yl)-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[5-(5-amino-3,3-difluoroazepan-1-yl)-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyrazine-2-carboxamide
PubChem CID74983188
Molecular FormulaC21H23F3N8O
Molecular Weight460.46 g/mol
Exact Mass460.19
IUPAC Name3-amino-N-[5-(5-amino-3,3-difluoroazepan-1-yl)-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyrazine-2-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3ccccc3F)cnc2N)c1N1CCC(N)CC(F)(F)C1
InChIInChI=1S/C21H23F3N8O/c1-31-20(32-7-6-12(25)8-21(23,24)11-32)16(10-28-31)30-19(33)17-18(26)27-9-15(29-17)13-4-2-3-5-14(13)22/h2-5,9-10,12H,6-8,11,25H2,1H3,(H2,26,27)(H,30,33)
InChIKeyZZBJYTBWZCWFCE-UHFFFAOYSA-N
XLogP2.41
TPSA127.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[5-(5-amino-3,3-difluoroazepan-1-yl)-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[5-(5-amino-3,3-difluoroazepan-1-yl)-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyrazine-2-carboxamide (CID 74983188) is 3-amino-N-[5-(5-amino-3,3-difluoroazepan-1-yl)-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[5-(5-amino-3,3-difluoroazepan-1-yl)-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[5-(5-amino-3,3-difluoroazepan-1-yl)-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyrazine-2-carboxamide is Cn1ncc(NC(=O)c2nc(-c3ccccc3F)cnc2N)c1N1CCC(N)CC(F)(F)C1.
What is the InChIKey of 3-amino-N-[5-(5-amino-3,3-difluoroazepan-1-yl)-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyrazine-2-carboxamide?
The InChIKey is ZZBJYTBWZCWFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N8O/c1-31-20(32-7-6-12(25)8-21(23,24)11-32)16(10-28-31)30-19(33)17-18(26)27-9-15(29-17)13-4-2-3-5-14(13)22/h2-5,9-10,12H,6-8,11,25H2,1H3,(H2,26,27)(H,30,33).
What are the key properties of 3-amino-N-[5-(5-amino-3,3-difluoroazepan-1-yl)-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyrazine-2-carboxamide?
3-amino-N-[5-(5-amino-3,3-difluoroazepan-1-yl)-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyrazine-2-carboxamide has a molecular weight of 460.46 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[5-(5-amino-3,3-difluoroazepan-1-yl)-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 74983188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).