N-[4-[[3-[[(3S)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;dihydrochloride

C30H29Cl2F3N8O3 — CID 159837107

About N-[4-[[3-[[(3S)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;dihydrochloride

N-[4-[[3-[[(3S)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;dihydrochloride (PubChem CID 159837107) has the molecular formula C30H29Cl2F3N8O3 and a molecular weight of 677.52 g/mol. Its IUPAC name is N-[4-[[3-[[(3S)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[4-[[3-[[(3S)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;dihydrochloride
• PubChem CID: 159837107
• Molecular Formula: C30H29Cl2F3N8O3
• Molecular Weight: 677.52 g/mol
• Exact Mass: 676.17
• IUPAC Name: N-[4-[[3-[[(3S)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;dihydrochloride
• SMILES: CCN1CCC(Nc2n[nH]c3nccc(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c23)[C@@H](F)C1.Cl.Cl
• InChI: InChI=1S/C30H27F3N8O3.2ClH/c1-2-40-14-11-23(22(33)16-40)37-28-26-25(10-12-34-27(26)38-39-28)44-24-8-5-18(15-21(24)32)36-29(42)20-9-13-35-41(30(20)43)19-6-3-17(31)4-7-19;;/h3-10,12-13,15,22-23H,2,11,14,16H2,1H3,(H,36,42)(H2,34,37,38,39);2*1H/t22-,23?;;/m0../s1
• InChIKey: LDCCPYWYPNODFC-DRYXINTFSA-N
• XLogP: 5.51
• TPSA: 130.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.52
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[[(3S)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;dihydrochloride?

The IUPAC name of N-[4-[[3-[[(3S)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;dihydrochloride (CID 159837107) is N-[4-[[3-[[(3S)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;dihydrochloride.

What is the SMILES notation for N-[4-[[3-[[(3S)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;dihydrochloride?

The canonical SMILES for N-[4-[[3-[[(3S)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;dihydrochloride is CCN1CCC(Nc2n[nH]c3nccc(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c23)[C@@H](F)C1.Cl.Cl.

What is the InChIKey of N-[4-[[3-[[(3S)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;dihydrochloride?

The InChIKey is LDCCPYWYPNODFC-DRYXINTFSA-N. The full InChI is InChI=1S/C30H27F3N8O3.2ClH/c1-2-40-14-11-23(22(33)16-40)37-28-26-25(10-12-34-27(26)38-39-28)44-24-8-5-18(15-21(24)32)36-29(42)20-9-13-35-41(30(20)43)19-6-3-17(31)4-7-19;;/h3-10,12-13,15,22-23H,2,11,14,16H2,1H3,(H,36,42)(H2,34,37,38,39);2*1H/t22-,23?;;/m0../s1.

What are the key properties of N-[4-[[3-[[(3S)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;dihydrochloride?

N-[4-[[3-[[(3S)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;dihydrochloride has a molecular weight of 677.52 g/mol, XLogP of 5.51, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-[[(3S)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;dihydrochloride is sourced from PubChem (CID 159837107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).