N-[3-fluoro-4-[3-[[(3R,4S)-3-fluoropiperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

C40H33F9N8O8 — CID 87480175

About N-[3-fluoro-4-[3-[[(3R,4S)-3-fluoropiperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[3-fluoro-4-[3-[[(3R,4S)-3-fluoropiperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87480175) has the molecular formula C40H33F9N8O8 and a molecular weight of 924.73 g/mol. Its IUPAC name is N-[3-fluoro-4-[3-[[(3R,4S)-3-fluoropiperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[3-fluoro-4-[3-[[(3R,4S)-3-fluoropiperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87480175
• Molecular Formula: C40H33F9N8O8
• Molecular Weight: 924.73 g/mol
• Exact Mass: 924.23
• IUPAC Name: N-[3-fluoro-4-[3-[[(3R,4S)-3-fluoropiperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1ccc(Cn2nc(N[C@H]3CCNC[C@H]3F)c3c(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)ccnc32)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C36H31F3N8O4.2C2HF3O2/c1-50-25-9-2-21(3-10-25)20-46-34-32(33(45-46)44-29-13-15-40-19-28(29)39)31(14-16-41-34)51-30-11-6-23(18-27(30)38)43-35(48)26-12-17-42-47(36(26)49)24-7-4-22(37)5-8-24;2*3-2(4,5)1(6)7/h2-12,14,16-18,28-29,40H,13,15,19-20H2,1H3,(H,43,48)(H,44,45);2*(H,6,7)/t28-,29+;;/m1../s1
• InChIKey: FUYLGUIUEZFAMS-WIFSAEPPSA-N
• XLogP: 6.74
• TPSA: 211.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.73
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[3-[[(3R,4S)-3-fluoropiperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[3-fluoro-4-[3-[[(3R,4S)-3-fluoropiperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 87480175) is N-[3-fluoro-4-[3-[[(3R,4S)-3-fluoropiperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[3-fluoro-4-[3-[[(3R,4S)-3-fluoropiperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[3-fluoro-4-[3-[[(3R,4S)-3-fluoropiperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is COc1ccc(Cn2nc(N[C@H]3CCNC[C@H]3F)c3c(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)ccnc32)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[3-fluoro-4-[3-[[(3R,4S)-3-fluoropiperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is FUYLGUIUEZFAMS-WIFSAEPPSA-N. The full InChI is InChI=1S/C36H31F3N8O4.2C2HF3O2/c1-50-25-9-2-21(3-10-25)20-46-34-32(33(45-46)44-29-13-15-40-19-28(29)39)31(14-16-41-34)51-30-11-6-23(18-27(30)38)43-35(48)26-12-17-42-47(36(26)49)24-7-4-22(37)5-8-24;2*3-2(4,5)1(6)7/h2-12,14,16-18,28-29,40H,13,15,19-20H2,1H3,(H,43,48)(H,44,45);2*(H,6,7)/t28-,29+;;/m1../s1.

What are the key properties of N-[3-fluoro-4-[3-[[(3R,4S)-3-fluoropiperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

N-[3-fluoro-4-[3-[[(3R,4S)-3-fluoropiperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 924.73 g/mol, XLogP of 6.74, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[3-[[(3R,4S)-3-fluoropiperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87480175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).