2-N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-6-(2-fluoro-6-methoxyphenyl)pyridine-2,5-diamine

C26H26F4N8O — CID 172626799

About 2-N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-6-(2-fluoro-6-methoxyphenyl)pyridine-2,5-diamine

2-N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-6-(2-fluoro-6-methoxyphenyl)pyridine-2,5-diamine (PubChem CID 172626799) has the molecular formula C26H26F4N8O and a molecular weight of 542.54 g/mol. Its IUPAC name is 2-N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-6-(2-fluoro-6-methoxyphenyl)pyridine-2,5-diamine.

Molecular Properties

• Compound Name: 2-N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-6-(2-fluoro-6-methoxyphenyl)pyridine-2,5-diamine
• PubChem CID: 172626799
• Molecular Formula: C26H26F4N8O
• Molecular Weight: 542.54 g/mol
• Exact Mass: 542.22
• IUPAC Name: 2-N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-6-(2-fluoro-6-methoxyphenyl)pyridine-2,5-diamine
• SMILES: COc1cccc(F)c1-c1nc(Nc2cc(N3CCC[C@H](N)C3)c(-c3cnn(C(F)(F)F)c3)cn2)ccc1N
• InChI: InChI=1S/C26H26F4N8O/c1-39-21-6-2-5-18(27)24(21)25-19(32)7-8-22(36-25)35-23-10-20(37-9-3-4-16(31)14-37)17(12-33-23)15-11-34-38(13-15)26(28,29)30/h2,5-8,10-13,16H,3-4,9,14,31-32H2,1H3,(H,33,35,36)/t16-/m0/s1
• InChIKey: BTEIIMZWUSXAMT-INIZCTEOSA-N
• XLogP: 4.88
• TPSA: 120.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.54
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-6-(2-fluoro-6-methoxyphenyl)pyridine-2,5-diamine?

The IUPAC name of 2-N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-6-(2-fluoro-6-methoxyphenyl)pyridine-2,5-diamine (CID 172626799) is 2-N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-6-(2-fluoro-6-methoxyphenyl)pyridine-2,5-diamine.

What is the SMILES notation for 2-N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-6-(2-fluoro-6-methoxyphenyl)pyridine-2,5-diamine?

The canonical SMILES for 2-N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-6-(2-fluoro-6-methoxyphenyl)pyridine-2,5-diamine is COc1cccc(F)c1-c1nc(Nc2cc(N3CCC[C@H](N)C3)c(-c3cnn(C(F)(F)F)c3)cn2)ccc1N.

What is the InChIKey of 2-N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-6-(2-fluoro-6-methoxyphenyl)pyridine-2,5-diamine?

The InChIKey is BTEIIMZWUSXAMT-INIZCTEOSA-N. The full InChI is InChI=1S/C26H26F4N8O/c1-39-21-6-2-5-18(27)24(21)25-19(32)7-8-22(36-25)35-23-10-20(37-9-3-4-16(31)14-37)17(12-33-23)15-11-34-38(13-15)26(28,29)30/h2,5-8,10-13,16H,3-4,9,14,31-32H2,1H3,(H,33,35,36)/t16-/m0/s1.

What are the key properties of 2-N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-6-(2-fluoro-6-methoxyphenyl)pyridine-2,5-diamine?

2-N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-6-(2-fluoro-6-methoxyphenyl)pyridine-2,5-diamine has a molecular weight of 542.54 g/mol, XLogP of 4.88, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-6-(2-fluoro-6-methoxyphenyl)pyridine-2,5-diamine is sourced from PubChem (CID 172626799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).