4-[7-amino-3-[1-[(2R)-2-hydroxypropanoyl]piperidin-3-yl]pyrazolo[4,5-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C26H25F3N8O3 — CID 167439385

About 4-[7-amino-3-[1-[(2R)-2-hydroxypropanoyl]piperidin-3-yl]pyrazolo[4,5-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[7-amino-3-[1-[(2R)-2-hydroxypropanoyl]piperidin-3-yl]pyrazolo[4,5-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 167439385) has the molecular formula C26H25F3N8O3 and a molecular weight of 554.53 g/mol. Its IUPAC name is 4-[7-amino-3-[1-[(2R)-2-hydroxypropanoyl]piperidin-3-yl]pyrazolo[4,5-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[7-amino-3-[1-[(2R)-2-hydroxypropanoyl]piperidin-3-yl]pyrazolo[4,5-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 167439385
• Molecular Formula: C26H25F3N8O3
• Molecular Weight: 554.53 g/mol
• Exact Mass: 554.20
• IUPAC Name: 4-[7-amino-3-[1-[(2R)-2-hydroxypropanoyl]piperidin-3-yl]pyrazolo[4,5-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: C[C@@H](O)C(=O)N1CCCC(c2nn(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc23)C1
• InChI: InChI=1S/C26H25F3N8O3/c1-14(38)25(40)36-10-2-3-16(12-36)20-21-22(23(30)33-13-32-21)37(35-20)18-6-4-15(5-7-18)24(39)34-19-11-17(8-9-31-19)26(27,28)29/h4-9,11,13-14,16,38H,2-3,10,12H2,1H3,(H2,30,32,33)(H,31,34,39)/t14-,16?/m1/s1
• InChIKey: AMOCNDONZULCOS-IURRXHLWSA-N
• XLogP: 3.15
• TPSA: 152.15 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	554.53
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-3-[1-[(2R)-2-hydroxypropanoyl]piperidin-3-yl]pyrazolo[4,5-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[7-amino-3-[1-[(2R)-2-hydroxypropanoyl]piperidin-3-yl]pyrazolo[4,5-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 167439385) is 4-[7-amino-3-[1-[(2R)-2-hydroxypropanoyl]piperidin-3-yl]pyrazolo[4,5-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[7-amino-3-[1-[(2R)-2-hydroxypropanoyl]piperidin-3-yl]pyrazolo[4,5-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[7-amino-3-[1-[(2R)-2-hydroxypropanoyl]piperidin-3-yl]pyrazolo[4,5-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is C[C@@H](O)C(=O)N1CCCC(c2nn(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc23)C1.

What is the InChIKey of 4-[7-amino-3-[1-[(2R)-2-hydroxypropanoyl]piperidin-3-yl]pyrazolo[4,5-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is AMOCNDONZULCOS-IURRXHLWSA-N. The full InChI is InChI=1S/C26H25F3N8O3/c1-14(38)25(40)36-10-2-3-16(12-36)20-21-22(23(30)33-13-32-21)37(35-20)18-6-4-15(5-7-18)24(39)34-19-11-17(8-9-31-19)26(27,28)29/h4-9,11,13-14,16,38H,2-3,10,12H2,1H3,(H2,30,32,33)(H,31,34,39)/t14-,16?/m1/s1.

What are the key properties of 4-[7-amino-3-[1-[(2R)-2-hydroxypropanoyl]piperidin-3-yl]pyrazolo[4,5-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[7-amino-3-[1-[(2R)-2-hydroxypropanoyl]piperidin-3-yl]pyrazolo[4,5-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 554.53 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-amino-3-[1-[(2R)-2-hydroxypropanoyl]piperidin-3-yl]pyrazolo[4,5-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 167439385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).