6-[(2-aminocyclohexyl)amino]-7-fluoro-4-[2-(4-fluorophenyl)ethenyl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol

C21H24F2N4O — CID 123764003

About 6-[(2-aminocyclohexyl)amino]-7-fluoro-4-[2-(4-fluorophenyl)ethenyl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol

6-[(2-aminocyclohexyl)amino]-7-fluoro-4-[2-(4-fluorophenyl)ethenyl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol (PubChem CID 123764003) has the molecular formula C21H24F2N4O and a molecular weight of 386.45 g/mol. Its IUPAC name is 6-[(2-aminocyclohexyl)amino]-7-fluoro-4-[2-(4-fluorophenyl)ethenyl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol.

Molecular Properties

• Compound Name: 6-[(2-aminocyclohexyl)amino]-7-fluoro-4-[2-(4-fluorophenyl)ethenyl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol
• PubChem CID: 123764003
• Molecular Formula: C21H24F2N4O
• Molecular Weight: 386.45 g/mol
• Exact Mass: 386.19
• IUPAC Name: 6-[(2-aminocyclohexyl)amino]-7-fluoro-4-[2-(4-fluorophenyl)ethenyl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol
• SMILES: NC1CCCCC1Nc1nc(C=Cc2ccc(F)cc2)c2c(c1F)CNC2O
• InChI: InChI=1S/C21H24F2N4O/c22-13-8-5-12(6-9-13)7-10-17-18-14(11-25-21(18)28)19(23)20(27-17)26-16-4-2-1-3-15(16)24/h5-10,15-16,21,25,28H,1-4,11,24H2,(H,26,27)
• InChIKey: LGJUUPXHONJVLC-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 83.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.45
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(2-aminocyclohexyl)amino]-7-fluoro-4-[2-(4-fluorophenyl)ethenyl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol?

The IUPAC name of 6-[(2-aminocyclohexyl)amino]-7-fluoro-4-[2-(4-fluorophenyl)ethenyl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol (CID 123764003) is 6-[(2-aminocyclohexyl)amino]-7-fluoro-4-[2-(4-fluorophenyl)ethenyl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol.

What is the SMILES notation for 6-[(2-aminocyclohexyl)amino]-7-fluoro-4-[2-(4-fluorophenyl)ethenyl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol?

The canonical SMILES for 6-[(2-aminocyclohexyl)amino]-7-fluoro-4-[2-(4-fluorophenyl)ethenyl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol is NC1CCCCC1Nc1nc(C=Cc2ccc(F)cc2)c2c(c1F)CNC2O.

What is the InChIKey of 6-[(2-aminocyclohexyl)amino]-7-fluoro-4-[2-(4-fluorophenyl)ethenyl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol?

The InChIKey is LGJUUPXHONJVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O/c22-13-8-5-12(6-9-13)7-10-17-18-14(11-25-21(18)28)19(23)20(27-17)26-16-4-2-1-3-15(16)24/h5-10,15-16,21,25,28H,1-4,11,24H2,(H,26,27).

What are the key properties of 6-[(2-aminocyclohexyl)amino]-7-fluoro-4-[2-(4-fluorophenyl)ethenyl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol?

6-[(2-aminocyclohexyl)amino]-7-fluoro-4-[2-(4-fluorophenyl)ethenyl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol has a molecular weight of 386.45 g/mol, XLogP of 3.31, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-aminocyclohexyl)amino]-7-fluoro-4-[2-(4-fluorophenyl)ethenyl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol is sourced from PubChem (CID 123764003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).