[4-[[4-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate

C27H22F3N7O4 — CID 118623228

About [4-[[4-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate

[4-[[4-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate (PubChem CID 118623228) has the molecular formula C27H22F3N7O4 and a molecular weight of 565.51 g/mol. Its IUPAC name is [4-[[4-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[[4-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate
• PubChem CID: 118623228
• Molecular Formula: C27H22F3N7O4
• Molecular Weight: 565.51 g/mol
• Exact Mass: 565.17
• IUPAC Name: [4-[[4-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate
• SMILES: N#Cc1ccnc(NC(=O)c2ccc(Oc3ccnc4[nH]nc(NC5CCC(OC(=O)C(F)(F)F)CC5)c34)cc2)c1
• InChI: InChI=1S/C27H22F3N7O4/c28-27(29,30)26(39)41-19-7-3-17(4-8-19)34-24-22-20(10-12-33-23(22)36-37-24)40-18-5-1-16(2-6-18)25(38)35-21-13-15(14-31)9-11-32-21/h1-2,5-6,9-13,17,19H,3-4,7-8H2,(H,32,35,38)(H2,33,34,36,37)
• InChIKey: GARQMOCCNUCOMR-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 154.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.51
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate?

The IUPAC name of [4-[[4-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate (CID 118623228) is [4-[[4-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [4-[[4-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [4-[[4-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate is N#Cc1ccnc(NC(=O)c2ccc(Oc3ccnc4[nH]nc(NC5CCC(OC(=O)C(F)(F)F)CC5)c34)cc2)c1.

What is the InChIKey of [4-[[4-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate?

The InChIKey is GARQMOCCNUCOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N7O4/c28-27(29,30)26(39)41-19-7-3-17(4-8-19)34-24-22-20(10-12-33-23(22)36-37-24)40-18-5-1-16(2-6-18)25(38)35-21-13-15(14-31)9-11-32-21/h1-2,5-6,9-13,17,19H,3-4,7-8H2,(H,32,35,38)(H2,33,34,36,37).

What are the key properties of [4-[[4-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate?

[4-[[4-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate has a molecular weight of 565.51 g/mol, XLogP of 5.10, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 118623228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).