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

C22H22F4N8O2 — CID 118873347

IUPAC3-amino-N-[3-(4-amino-3-fluoro-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide
SMILESCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3OC(F)(F)F)cnc2N)CC1F
InChIInChI=1S/C22H22F4N8O2/c1-21(28)6-9-34(11-15(21)23)13-4-2-8-30-19(13)33-20(35)17-18(27)31-10-12(32-17)16-14(5-3-7-29-16)36-22(24,25)26/h2-5,7-8,10,15H,6,9,11,28H2,1H3,(H2,27,31)(H,30,33,35)
InChIKeyAAFUKFIIJDVJOX-UHFFFAOYSA-N
MW506.46 g/mol
LogP2.93
Rot. Bonds5

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

3-amino-N-[3-(4-amino-3-fluoro-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide (PubChem CID 118873347) has the molecular formula C22H22F4N8O2 and a molecular weight of 506.46 g/mol. Its IUPAC name is 3-amino-N-[3-(4-amino-3-fluoro-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-(4-amino-3-fluoro-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide
PubChem CID118873347
Molecular FormulaC22H22F4N8O2
Molecular Weight506.46 g/mol
Exact Mass506.18
IUPAC Name3-amino-N-[3-(4-amino-3-fluoro-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide
SMILESCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3OC(F)(F)F)cnc2N)CC1F
InChIInChI=1S/C22H22F4N8O2/c1-21(28)6-9-34(11-15(21)23)13-4-2-8-30-19(13)33-20(35)17-18(27)31-10-12(32-17)16-14(5-3-7-29-16)36-22(24,25)26/h2-5,7-8,10,15H,6,9,11,28H2,1H3,(H2,27,31)(H,30,33,35)
InChIKeyAAFUKFIIJDVJOX-UHFFFAOYSA-N
XLogP2.93
TPSA145.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.46
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(4-amino-3-fluoro-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[3-(4-amino-3-fluoro-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide (CID 118873347) is 3-amino-N-[3-(4-amino-3-fluoro-4-methylpiperidin-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-fluoro-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[3-(4-amino-3-fluoro-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide is CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3OC(F)(F)F)cnc2N)CC1F.
What is the InChIKey of 3-amino-N-[3-(4-amino-3-fluoro-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide?
The InChIKey is AAFUKFIIJDVJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N8O2/c1-21(28)6-9-34(11-15(21)23)13-4-2-8-30-19(13)33-20(35)17-18(27)31-10-12(32-17)16-14(5-3-7-29-16)36-22(24,25)26/h2-5,7-8,10,15H,6,9,11,28H2,1H3,(H2,27,31)(H,30,33,35).
What are the key properties of 3-amino-N-[3-(4-amino-3-fluoro-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide?
3-amino-N-[3-(4-amino-3-fluoro-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide has a molecular weight of 506.46 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(4-amino-3-fluoro-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide is sourced from PubChem (CID 118873347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).