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

C31H23F2N7O3 — CID 135939671

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

N-[4-[[3-[4-(dimethylamino)phenyl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (PubChem CID 135939671) has the molecular formula C31H23F2N7O3 and a molecular weight of 579.57 g/mol. Its IUPAC name is N-[4-[[3-[4-(dimethylamino)phenyl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[3-[4-(dimethylamino)phenyl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• PubChem CID: 135939671
• Molecular Formula: C31H23F2N7O3
• Molecular Weight: 579.57 g/mol
• Exact Mass: 579.18
• IUPAC Name: N-[4-[[3-[4-(dimethylamino)phenyl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• SMILES: CN(C)c1ccc(-c2n[nH]c3nccc(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c23)cc1
• InChI: InChI=1S/C31H23F2N7O3/c1-39(2)21-8-3-18(4-9-21)28-27-26(14-15-34-29(27)38-37-28)43-25-12-7-20(17-24(25)33)36-30(41)23-13-16-35-40(31(23)42)22-10-5-19(32)6-11-22/h3-17H,1-2H3,(H,36,41)(H,34,37,38)
• InChIKey: QOENHNXLNBSTKP-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 118.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.57
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-[[3-[4-(dimethylamino)phenyl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (CID 135939671) is N-[4-[[3-[4-(dimethylamino)phenyl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide.

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

The canonical SMILES for N-[4-[[3-[4-(dimethylamino)phenyl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is CN(C)c1ccc(-c2n[nH]c3nccc(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c23)cc1.

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

The InChIKey is QOENHNXLNBSTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F2N7O3/c1-39(2)21-8-3-18(4-9-21)28-27-26(14-15-34-29(27)38-37-28)43-25-12-7-20(17-24(25)33)36-30(41)23-13-16-35-40(31(23)42)22-10-5-19(32)6-11-22/h3-17H,1-2H3,(H,36,41)(H,34,37,38).

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

N-[4-[[3-[4-(dimethylamino)phenyl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide has a molecular weight of 579.57 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-[4-(dimethylamino)phenyl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 135939671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).