3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide

C25H26F5N9O — CID 118873328

About 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide

3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide (PubChem CID 118873328) has the molecular formula C25H26F5N9O and a molecular weight of 563.54 g/mol. Its IUPAC name is 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide
• PubChem CID: 118873328
• Molecular Formula: C25H26F5N9O
• Molecular Weight: 563.54 g/mol
• Exact Mass: 563.22
• IUPAC Name: 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide
• SMILES: CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nc(N4CC(F)(F)C4)ccc3C(F)(F)F)cnc2N)CC1
• InChI: InChI=1S/C25H26F5N9O/c1-23(32)6-9-38(10-7-23)16-3-2-8-33-21(16)37-22(40)19-20(31)34-11-15(35-19)18-14(25(28,29)30)4-5-17(36-18)39-12-24(26,27)13-39/h2-5,8,11H,6-7,9-10,12-13,32H2,1H3,(H2,31,34)(H,33,37,40)
• InChIKey: YRQOUSIZTFCDJQ-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 139.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.54
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide?

The IUPAC name of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide (CID 118873328) is 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide is CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nc(N4CC(F)(F)C4)ccc3C(F)(F)F)cnc2N)CC1.

What is the InChIKey of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide?

The InChIKey is YRQOUSIZTFCDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F5N9O/c1-23(32)6-9-38(10-7-23)16-3-2-8-33-21(16)37-22(40)19-20(31)34-11-15(35-19)18-14(25(28,29)30)4-5-17(36-18)39-12-24(26,27)13-39/h2-5,8,11H,6-7,9-10,12-13,32H2,1H3,(H2,31,34)(H,33,37,40).

What are the key properties of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide?

3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide has a molecular weight of 563.54 g/mol, XLogP of 3.56, 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-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide is sourced from PubChem (CID 118873328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).