N-[3-fluoro-4-[[3-[[1-(hydroxymethyl)cyclopropyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide

C27H21F2N7O4 — CID 146425751

About N-[3-fluoro-4-[[3-[[1-(hydroxymethyl)cyclopropyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide

N-[3-fluoro-4-[[3-[[1-(hydroxymethyl)cyclopropyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (PubChem CID 146425751) has the molecular formula C27H21F2N7O4 and a molecular weight of 545.51 g/mol. Its IUPAC name is N-[3-fluoro-4-[[3-[[1-(hydroxymethyl)cyclopropyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[[3-[[1-(hydroxymethyl)cyclopropyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• PubChem CID: 146425751
• Molecular Formula: C27H21F2N7O4
• Molecular Weight: 545.51 g/mol
• Exact Mass: 545.16
• IUPAC Name: N-[3-fluoro-4-[[3-[[1-(hydroxymethyl)cyclopropyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• SMILES: O=C(Nc1ccc(Oc2ccnc3[nH]nc(NC4(CO)CC4)c23)c(F)c1)c1ccnn(-c2ccc(F)cc2)c1=O
• InChI: InChI=1S/C27H21F2N7O4/c28-15-1-4-17(5-2-15)36-26(39)18(7-12-31-36)25(38)32-16-3-6-20(19(29)13-16)40-21-8-11-30-23-22(21)24(35-34-23)33-27(14-37)9-10-27/h1-8,11-13,37H,9-10,14H2,(H,32,38)(H2,30,33,34,35)
• InChIKey: HMSNGKUHNGDUAY-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 147.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.51
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[[3-[[1-(hydroxymethyl)cyclopropyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

The IUPAC name of N-[3-fluoro-4-[[3-[[1-(hydroxymethyl)cyclopropyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (CID 146425751) is N-[3-fluoro-4-[[3-[[1-(hydroxymethyl)cyclopropyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[[3-[[1-(hydroxymethyl)cyclopropyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[[3-[[1-(hydroxymethyl)cyclopropyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is O=C(Nc1ccc(Oc2ccnc3[nH]nc(NC4(CO)CC4)c23)c(F)c1)c1ccnn(-c2ccc(F)cc2)c1=O.

What is the InChIKey of N-[3-fluoro-4-[[3-[[1-(hydroxymethyl)cyclopropyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

The InChIKey is HMSNGKUHNGDUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N7O4/c28-15-1-4-17(5-2-15)36-26(39)18(7-12-31-36)25(38)32-16-3-6-20(19(29)13-16)40-21-8-11-30-23-22(21)24(35-34-23)33-27(14-37)9-10-27/h1-8,11-13,37H,9-10,14H2,(H,32,38)(H2,30,33,34,35).

What are the key properties of N-[3-fluoro-4-[[3-[[1-(hydroxymethyl)cyclopropyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

N-[3-fluoro-4-[[3-[[1-(hydroxymethyl)cyclopropyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide has a molecular weight of 545.51 g/mol, XLogP of 3.76, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[[3-[[1-(hydroxymethyl)cyclopropyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 146425751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).