3-amino-N-[3-(4-amino-3-methoxypiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide

C22H23F3N8O3 — CID 118873273

IUPAC3-amino-N-[3-(4-amino-3-methoxypiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide
SMILESCOC1CN(c2cccnc2NC(=O)c2nc(-c3ncccc3OC(F)(F)F)cnc2N)CCC1N
InChIInChI=1S/C22H23F3N8O3/c1-35-16-11-33(9-6-12(16)26)14-4-2-8-29-20(14)32-21(34)18-19(27)30-10-13(31-18)17-15(5-3-7-28-17)36-22(23,24)25/h2-5,7-8,10,12,16H,6,9,11,26H2,1H3,(H2,27,30)(H,29,32,34)
InChIKeyMLWUDVHJKVMILP-UHFFFAOYSA-N
MW504.47 g/mol
LogP2.22
Rot. Bonds6

About 3-amino-N-[3-(4-amino-3-methoxypiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide

3-amino-N-[3-(4-amino-3-methoxypiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide (PubChem CID 118873273) has the molecular formula C22H23F3N8O3 and a molecular weight of 504.47 g/mol. Its IUPAC name is 3-amino-N-[3-(4-amino-3-methoxypiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-(4-amino-3-methoxypiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide
PubChem CID118873273
Molecular FormulaC22H23F3N8O3
Molecular Weight504.47 g/mol
Exact Mass504.18
IUPAC Name3-amino-N-[3-(4-amino-3-methoxypiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide
SMILESCOC1CN(c2cccnc2NC(=O)c2nc(-c3ncccc3OC(F)(F)F)cnc2N)CCC1N
InChIInChI=1S/C22H23F3N8O3/c1-35-16-11-33(9-6-12(16)26)14-4-2-8-29-20(14)32-21(34)18-19(27)30-10-13(31-18)17-15(5-3-7-28-17)36-22(23,24)25/h2-5,7-8,10,12,16H,6,9,11,26H2,1H3,(H2,27,30)(H,29,32,34)
InChIKeyMLWUDVHJKVMILP-UHFFFAOYSA-N
XLogP2.22
TPSA154.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.47
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(4-amino-3-methoxypiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[3-(4-amino-3-methoxypiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide (CID 118873273) is 3-amino-N-[3-(4-amino-3-methoxypiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[3-(4-amino-3-methoxypiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[3-(4-amino-3-methoxypiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide is COC1CN(c2cccnc2NC(=O)c2nc(-c3ncccc3OC(F)(F)F)cnc2N)CCC1N.
What is the InChIKey of 3-amino-N-[3-(4-amino-3-methoxypiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide?
The InChIKey is MLWUDVHJKVMILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N8O3/c1-35-16-11-33(9-6-12(16)26)14-4-2-8-29-20(14)32-21(34)18-19(27)30-10-13(31-18)17-15(5-3-7-28-17)36-22(23,24)25/h2-5,7-8,10,12,16H,6,9,11,26H2,1H3,(H2,27,30)(H,29,32,34).
What are the key properties of 3-amino-N-[3-(4-amino-3-methoxypiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide?
3-amino-N-[3-(4-amino-3-methoxypiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide has a molecular weight of 504.47 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(4-amino-3-methoxypiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide is sourced from PubChem (CID 118873273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).