4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]benzoic acid;4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-(trifluoromethyl)pyridin-2-amine

C68H66F6N14O9 — CID 162048869

About 4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]benzoic acid;4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-(trifluoromethyl)pyridin-2-amine

4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]benzoic acid;4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-(trifluoromethyl)pyridin-2-amine (PubChem CID 162048869) has the molecular formula C68H66F6N14O9 and a molecular weight of 1337.35 g/mol. Its IUPAC name is 4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]benzoic acid;4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]benzoic acid;4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 162048869
• Molecular Formula: C68H66F6N14O9
• Molecular Weight: 1337.35 g/mol
• Exact Mass: 1336.50
• IUPAC Name: 4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]benzoic acid;4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-(trifluoromethyl)pyridin-2-amine
• SMILES: CCC(=O)N1CC[C@@H](Oc2nn(Cc3ccc(OC)cc3)c3nccc(Nc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)C1.CCC(=O)N1CC[C@@H](Oc2nn(Cc3ccc(OC)cc3)c3nccc(Nc4ccc(C(=O)O)cc4)c23)C1.Nc1cc(C(F)(F)F)ccn1
• InChI: InChI=1S/C34H32F3N7O4.C28H29N5O5.C6H5F3N2/c1-3-29(45)43-17-14-26(20-43)48-33-30-27(13-16-39-31(30)44(42-33)19-21-4-10-25(47-2)11-5-21)40-24-8-6-22(7-9-24)32(46)41-28-18-23(12-15-38-28)34(35,36)37;1-3-24(34)32-15-13-22(17-32)38-27-25-23(30-20-8-6-19(7-9-20)28(35)36)12-14-29-26(25)33(31-27)16-18-4-10-21(37-2)11-5-18;7-6(8,9)4-1-2-11-5(10)3-4/h4-13,15-16,18,26H,3,14,17,19-20H2,1-2H3,(H,39,40)(H,38,41,46);4-12,14,22H,3,13,15-17H2,1-2H3,(H,29,30)(H,35,36);1-3H,(H2,10,11)/t26-;22-;/m11./s1
• InChIKey: YYGYNMAWIIHYDX-UCRZIDMNSA-N
• XLogP: 12.29
• TPSA: 281.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1337.35
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]benzoic acid;4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]benzoic acid;4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-(trifluoromethyl)pyridin-2-amine (CID 162048869) is 4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]benzoic acid;4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]benzoic acid;4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]benzoic acid;4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-(trifluoromethyl)pyridin-2-amine is CCC(=O)N1CC[C@@H](Oc2nn(Cc3ccc(OC)cc3)c3nccc(Nc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)C1.CCC(=O)N1CC[C@@H](Oc2nn(Cc3ccc(OC)cc3)c3nccc(Nc4ccc(C(=O)O)cc4)c23)C1.Nc1cc(C(F)(F)F)ccn1.

What is the InChIKey of 4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]benzoic acid;4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-(trifluoromethyl)pyridin-2-amine?

The InChIKey is YYGYNMAWIIHYDX-UCRZIDMNSA-N. The full InChI is InChI=1S/C34H32F3N7O4.C28H29N5O5.C6H5F3N2/c1-3-29(45)43-17-14-26(20-43)48-33-30-27(13-16-39-31(30)44(42-33)19-21-4-10-25(47-2)11-5-21)40-24-8-6-22(7-9-24)32(46)41-28-18-23(12-15-38-28)34(35,36)37;1-3-24(34)32-15-13-22(17-32)38-27-25-23(30-20-8-6-19(7-9-20)28(35)36)12-14-29-26(25)33(31-27)16-18-4-10-21(37-2)11-5-18;7-6(8,9)4-1-2-11-5(10)3-4/h4-13,15-16,18,26H,3,14,17,19-20H2,1-2H3,(H,39,40)(H,38,41,46);4-12,14,22H,3,13,15-17H2,1-2H3,(H,29,30)(H,35,36);1-3H,(H2,10,11)/t26-;22-;/m11./s1.

What are the key properties of 4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]benzoic acid;4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-(trifluoromethyl)pyridin-2-amine?

4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]benzoic acid;4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 1337.35 g/mol, XLogP of 12.29, 19 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]benzoic acid;4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 162048869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).