3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrazine-2-carboxamide

C26H29F3N8O2 — CID 118873214

About 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrazine-2-carboxamide

3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrazine-2-carboxamide (PubChem CID 118873214) has the molecular formula C26H29F3N8O2 and a molecular weight of 542.57 g/mol. Its IUPAC name is 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
• PubChem CID: 118873214
• Molecular Formula: C26H29F3N8O2
• Molecular Weight: 542.57 g/mol
• Exact Mass: 542.24
• IUPAC Name: 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
• SMILES: Nc1ncc(-c2cc(N3CCOCC3)cc(C(F)(F)F)c2)nc1C(=O)Nc1ncccc1N1CCC(N)CC1
• InChI: InChI=1S/C26H29F3N8O2/c27-26(28,29)17-12-16(13-19(14-17)36-8-10-39-11-9-36)20-15-33-23(31)22(34-20)25(38)35-24-21(2-1-5-32-24)37-6-3-18(30)4-7-37/h1-2,5,12-15,18H,3-4,6-11,30H2,(H2,31,33)(H,32,35,38)
• InChIKey: LJCBQNDNKZTPPD-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 135.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.57
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrazine-2-carboxamide?

The IUPAC name of 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrazine-2-carboxamide (CID 118873214) is 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrazine-2-carboxamide is Nc1ncc(-c2cc(N3CCOCC3)cc(C(F)(F)F)c2)nc1C(=O)Nc1ncccc1N1CCC(N)CC1.

What is the InChIKey of 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrazine-2-carboxamide?

The InChIKey is LJCBQNDNKZTPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N8O2/c27-26(28,29)17-12-16(13-19(14-17)36-8-10-39-11-9-36)20-15-33-23(31)22(34-20)25(38)35-24-21(2-1-5-32-24)37-6-3-18(30)4-7-37/h1-2,5,12-15,18H,3-4,6-11,30H2,(H2,31,33)(H,32,35,38).

What are the key properties of 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrazine-2-carboxamide?

3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrazine-2-carboxamide has a molecular weight of 542.57 g/mol, XLogP of 3.16, 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-aminopiperidin-1-yl)-2-pyridinyl]-6-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 118873214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).