5-amino-3-[4-(aminomethyl)-4-pyridin-2-ylpiperidin-1-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carboxamide

C22H23F3N8OS — CID 118239424

IUPAC5-amino-3-[4-(aminomethyl)-4-pyridin-2-ylpiperidin-1-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carboxamide
SMILESNCC1(c2ccccn2)CCN(c2nc(N)c(Sc3cccnc3C(F)(F)F)nc2C(N)=O)CC1
InChIInChI=1S/C22H23F3N8OS/c23-22(24,25)16-13(4-3-9-30-16)35-20-17(27)32-19(15(31-20)18(28)34)33-10-6-21(12-26,7-11-33)14-5-1-2-8-29-14/h1-5,8-9H,6-7,10-12,26H2,(H2,27,32)(H2,28,34)
InChIKeyQGLJMTRJXNGMFB-UHFFFAOYSA-N
MW504.54 g/mol
LogP2.61
Rot. Bonds6

About 5-amino-3-[4-(aminomethyl)-4-pyridin-2-ylpiperidin-1-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carboxamide

5-amino-3-[4-(aminomethyl)-4-pyridin-2-ylpiperidin-1-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carboxamide (PubChem CID 118239424) has the molecular formula C22H23F3N8OS and a molecular weight of 504.54 g/mol. Its IUPAC name is 5-amino-3-[4-(aminomethyl)-4-pyridin-2-ylpiperidin-1-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-amino-3-[4-(aminomethyl)-4-pyridin-2-ylpiperidin-1-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carboxamide
PubChem CID118239424
Molecular FormulaC22H23F3N8OS
Molecular Weight504.54 g/mol
Exact Mass504.17
IUPAC Name5-amino-3-[4-(aminomethyl)-4-pyridin-2-ylpiperidin-1-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carboxamide
SMILESNCC1(c2ccccn2)CCN(c2nc(N)c(Sc3cccnc3C(F)(F)F)nc2C(N)=O)CC1
InChIInChI=1S/C22H23F3N8OS/c23-22(24,25)16-13(4-3-9-30-16)35-20-17(27)32-19(15(31-20)18(28)34)33-10-6-21(12-26,7-11-33)14-5-1-2-8-29-14/h1-5,8-9H,6-7,10-12,26H2,(H2,27,32)(H2,28,34)
InChIKeyQGLJMTRJXNGMFB-UHFFFAOYSA-N
XLogP2.61
TPSA149.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[4-(aminomethyl)-4-pyridin-2-ylpiperidin-1-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carboxamide?
The IUPAC name of 5-amino-3-[4-(aminomethyl)-4-pyridin-2-ylpiperidin-1-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carboxamide (CID 118239424) is 5-amino-3-[4-(aminomethyl)-4-pyridin-2-ylpiperidin-1-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carboxamide.
What is the SMILES notation for 5-amino-3-[4-(aminomethyl)-4-pyridin-2-ylpiperidin-1-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carboxamide?
The canonical SMILES for 5-amino-3-[4-(aminomethyl)-4-pyridin-2-ylpiperidin-1-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carboxamide is NCC1(c2ccccn2)CCN(c2nc(N)c(Sc3cccnc3C(F)(F)F)nc2C(N)=O)CC1.
What is the InChIKey of 5-amino-3-[4-(aminomethyl)-4-pyridin-2-ylpiperidin-1-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carboxamide?
The InChIKey is QGLJMTRJXNGMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N8OS/c23-22(24,25)16-13(4-3-9-30-16)35-20-17(27)32-19(15(31-20)18(28)34)33-10-6-21(12-26,7-11-33)14-5-1-2-8-29-14/h1-5,8-9H,6-7,10-12,26H2,(H2,27,32)(H2,28,34).
What are the key properties of 5-amino-3-[4-(aminomethyl)-4-pyridin-2-ylpiperidin-1-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carboxamide?
5-amino-3-[4-(aminomethyl)-4-pyridin-2-ylpiperidin-1-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carboxamide has a molecular weight of 504.54 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[4-(aminomethyl)-4-pyridin-2-ylpiperidin-1-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carboxamide is sourced from PubChem (CID 118239424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).