4-[[3-[[1-(1-methylpiperidine-4-carbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C30H31F3N8O3 — CID 118623451

About 4-[[3-[[1-(1-methylpiperidine-4-carbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[[3-[[1-(1-methylpiperidine-4-carbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 118623451) has the molecular formula C30H31F3N8O3 and a molecular weight of 608.63 g/mol. Its IUPAC name is 4-[[3-[[1-(1-methylpiperidine-4-carbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[[3-[[1-(1-methylpiperidine-4-carbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 118623451
• Molecular Formula: C30H31F3N8O3
• Molecular Weight: 608.63 g/mol
• Exact Mass: 608.25
• IUPAC Name: 4-[[3-[[1-(1-methylpiperidine-4-carbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: CN1CCC(C(=O)N2CCC(Nc3n[nH]c4nccc(Oc5ccc(C(=O)Nc6cc(C(F)(F)F)ccn6)cc5)c34)C2)CC1
• InChI: InChI=1S/C30H31F3N8O3/c1-40-13-8-19(9-14-40)29(43)41-15-10-21(17-41)36-27-25-23(7-12-35-26(25)38-39-27)44-22-4-2-18(3-5-22)28(42)37-24-16-20(6-11-34-24)30(31,32)33/h2-7,11-12,16,19,21H,8-10,13-15,17H2,1H3,(H,34,37,42)(H2,35,36,38,39)
• InChIKey: DJROZAJCTHVLTJ-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 128.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.63
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[3-[[1-(1-methylpiperidine-4-carbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 118623451) is 4-[[3-[[1-(1-methylpiperidine-4-carbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

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

The canonical SMILES for 4-[[3-[[1-(1-methylpiperidine-4-carbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CN1CCC(C(=O)N2CCC(Nc3n[nH]c4nccc(Oc5ccc(C(=O)Nc6cc(C(F)(F)F)ccn6)cc5)c34)C2)CC1.

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

The InChIKey is DJROZAJCTHVLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N8O3/c1-40-13-8-19(9-14-40)29(43)41-15-10-21(17-41)36-27-25-23(7-12-35-26(25)38-39-27)44-22-4-2-18(3-5-22)28(42)37-24-16-20(6-11-34-24)30(31,32)33/h2-7,11-12,16,19,21H,8-10,13-15,17H2,1H3,(H,34,37,42)(H2,35,36,38,39).

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

4-[[3-[[1-(1-methylpiperidine-4-carbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 608.63 g/mol, XLogP of 4.77, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[1-(1-methylpiperidine-4-carbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 118623451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).