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

C23H22F3N9O2 — CID 118873241

IUPAC3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[3-cyano-4-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide
SMILESCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nccc(OC(F)(F)F)c3C#N)cnc2N)CC1
InChIInChI=1S/C23H22F3N9O2/c1-22(29)5-9-35(10-6-22)15-3-2-7-31-20(15)34-21(36)18-19(28)32-12-14(33-18)17-13(11-27)16(4-8-30-17)37-23(24,25)26/h2-4,7-8,12H,5-6,9-10,29H2,1H3,(H2,28,32)(H,31,34,36)
InChIKeyWJNGWUFYYQTNGU-UHFFFAOYSA-N
MW513.48 g/mol
LogP2.86
Rot. Bonds5

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

3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[3-cyano-4-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide (PubChem CID 118873241) has the molecular formula C23H22F3N9O2 and a molecular weight of 513.48 g/mol. Its IUPAC name is 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[3-cyano-4-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[3-cyano-4-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide
PubChem CID118873241
Molecular FormulaC23H22F3N9O2
Molecular Weight513.48 g/mol
Exact Mass513.18
IUPAC Name3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[3-cyano-4-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide
SMILESCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nccc(OC(F)(F)F)c3C#N)cnc2N)CC1
InChIInChI=1S/C23H22F3N9O2/c1-22(29)5-9-35(10-6-22)15-3-2-7-31-20(15)34-21(36)18-19(28)32-12-14(33-18)17-13(11-27)16(4-8-30-17)37-23(24,25)26/h2-4,7-8,12H,5-6,9-10,29H2,1H3,(H2,28,32)(H,31,34,36)
InChIKeyWJNGWUFYYQTNGU-UHFFFAOYSA-N
XLogP2.86
TPSA168.96 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.48
LogP ≤ 52.86
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-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[3-cyano-4-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[3-cyano-4-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide (CID 118873241) is 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[3-cyano-4-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[3-cyano-4-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[3-cyano-4-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide is CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nccc(OC(F)(F)F)c3C#N)cnc2N)CC1.
What is the InChIKey of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[3-cyano-4-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide?
The InChIKey is WJNGWUFYYQTNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N9O2/c1-22(29)5-9-35(10-6-22)15-3-2-7-31-20(15)34-21(36)18-19(28)32-12-14(33-18)17-13(11-27)16(4-8-30-17)37-23(24,25)26/h2-4,7-8,12H,5-6,9-10,29H2,1H3,(H2,28,32)(H,31,34,36).
What are the key properties of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[3-cyano-4-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide?
3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[3-cyano-4-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide has a molecular weight of 513.48 g/mol, XLogP of 2.86, 5 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-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[3-cyano-4-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide is sourced from PubChem (CID 118873241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).