N-[4-[[3-[[(3R,4R)-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

C30H27F3N8O3 — CID 67035886

About N-[4-[[3-[[(3R,4R)-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

N-[4-[[3-[[(3R,4R)-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 (PubChem CID 67035886) has the molecular formula C30H27F3N8O3 and a molecular weight of 604.59 g/mol. Its IUPAC name is N-[4-[[3-[[(3R,4R)-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.

Molecular Properties

• Compound Name: N-[4-[[3-[[(3R,4R)-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
• PubChem CID: 67035886
• Molecular Formula: C30H27F3N8O3
• Molecular Weight: 604.59 g/mol
• Exact Mass: 604.22
• IUPAC Name: N-[4-[[3-[[(3R,4R)-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
• SMILES: CCN1CC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c23)[C@H](F)C1
• InChI: InChI=1S/C30H27F3N8O3/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)/t22-,23-/m1/s1
• InChIKey: NOFKOGDJJKXTLW-DHIUTWEWSA-N
• XLogP: 4.67
• TPSA: 130.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.59
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[[(3R,4R)-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?

The IUPAC name of N-[4-[[3-[[(3R,4R)-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 (CID 67035886) is N-[4-[[3-[[(3R,4R)-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.

What is the SMILES notation for N-[4-[[3-[[(3R,4R)-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?

The canonical SMILES for N-[4-[[3-[[(3R,4R)-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 is CCN1CC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c23)[C@H](F)C1.

What is the InChIKey of N-[4-[[3-[[(3R,4R)-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?

The InChIKey is NOFKOGDJJKXTLW-DHIUTWEWSA-N. The full InChI is InChI=1S/C30H27F3N8O3/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)/t22-,23-/m1/s1.

What are the key properties of N-[4-[[3-[[(3R,4R)-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?

N-[4-[[3-[[(3R,4R)-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 has a molecular weight of 604.59 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-[[(3R,4R)-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 is sourced from PubChem (CID 67035886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).