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

C31H29F2N7O4 — CID 146425988

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

N-[3-fluoro-4-[[3-[[1-(2-hydroxypropan-2-yl)cyclopentyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (PubChem CID 146425988) has the molecular formula C31H29F2N7O4 and a molecular weight of 601.61 g/mol. Its IUPAC name is N-[3-fluoro-4-[[3-[[1-(2-hydroxypropan-2-yl)cyclopentyl]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-(2-hydroxypropan-2-yl)cyclopentyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• PubChem CID: 146425988
• Molecular Formula: C31H29F2N7O4
• Molecular Weight: 601.61 g/mol
• Exact Mass: 601.22
• IUPAC Name: N-[3-fluoro-4-[[3-[[1-(2-hydroxypropan-2-yl)cyclopentyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• SMILES: CC(C)(O)C1(Nc2n[nH]c3nccc(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c23)CCCC1
• InChI: InChI=1S/C31H29F2N7O4/c1-30(2,43)31(13-3-4-14-31)37-27-25-24(12-15-34-26(25)38-39-27)44-23-10-7-19(17-22(23)33)36-28(41)21-11-16-35-40(29(21)42)20-8-5-18(32)6-9-20/h5-12,15-17,43H,3-4,13-14H2,1-2H3,(H,36,41)(H2,34,37,38,39)
• InChIKey: UVRZBVULQRZPDL-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 147.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.61
LogP ≤ 5	5.32
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-(2-hydroxypropan-2-yl)cyclopentyl]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-(2-hydroxypropan-2-yl)cyclopentyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (CID 146425988) is N-[3-fluoro-4-[[3-[[1-(2-hydroxypropan-2-yl)cyclopentyl]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-(2-hydroxypropan-2-yl)cyclopentyl]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-(2-hydroxypropan-2-yl)cyclopentyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is CC(C)(O)C1(Nc2n[nH]c3nccc(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c23)CCCC1.

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

The InChIKey is UVRZBVULQRZPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N7O4/c1-30(2,43)31(13-3-4-14-31)37-27-25-24(12-15-34-26(25)38-39-27)44-23-10-7-19(17-22(23)33)36-28(41)21-11-16-35-40(29(21)42)20-8-5-18(32)6-9-20/h5-12,15-17,43H,3-4,13-14H2,1-2H3,(H,36,41)(H2,34,37,38,39).

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

N-[3-fluoro-4-[[3-[[1-(2-hydroxypropan-2-yl)cyclopentyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide has a molecular weight of 601.61 g/mol, XLogP of 5.32, 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-(2-hydroxypropan-2-yl)cyclopentyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 146425988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).