4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C26H25F3N8O2 — CID 118623160

About 4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 118623160) has the molecular formula C26H25F3N8O2 and a molecular weight of 538.53 g/mol. Its IUPAC name is 4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 118623160
• Molecular Formula: C26H25F3N8O2
• Molecular Weight: 538.53 g/mol
• Exact Mass: 538.21
• IUPAC Name: 4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: CCC(=O)N1CC[C@@H](Nc2n[nH]c3nccc(Nc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)C1
• InChI: InChI=1S/C26H25F3N8O2/c1-2-21(38)37-12-9-18(14-37)33-24-22-19(8-11-31-23(22)35-36-24)32-17-5-3-15(4-6-17)25(39)34-20-13-16(7-10-30-20)26(27,28)29/h3-8,10-11,13,18H,2,9,12,14H2,1H3,(H,30,34,39)(H3,31,32,33,35,36)/t18-/m1/s1
• InChIKey: FDHJYIGNPOUUIV-GOSISDBHSA-N
• XLogP: 4.79
• TPSA: 127.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.53
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 118623160) is 4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CCC(=O)N1CC[C@@H](Nc2n[nH]c3nccc(Nc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)C1.

What is the InChIKey of 4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is FDHJYIGNPOUUIV-GOSISDBHSA-N. The full InChI is InChI=1S/C26H25F3N8O2/c1-2-21(38)37-12-9-18(14-37)33-24-22-19(8-11-31-23(22)35-36-24)32-17-5-3-15(4-6-17)25(39)34-20-13-16(7-10-30-20)26(27,28)29/h3-8,10-11,13,18H,2,9,12,14H2,1H3,(H,30,34,39)(H3,31,32,33,35,36)/t18-/m1/s1.

What are the key properties of 4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 538.53 g/mol, XLogP of 4.79, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 118623160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).