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

C26H21F2N7O5 — CID 146432394

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

N-[4-[[3-(1,3-dihydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (PubChem CID 146432394) has the molecular formula C26H21F2N7O5 and a molecular weight of 549.49 g/mol. Its IUPAC name is N-[4-[[3-(1,3-dihydroxypropan-2-ylamino)-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-(1,3-dihydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• PubChem CID: 146432394
• Molecular Formula: C26H21F2N7O5
• Molecular Weight: 549.49 g/mol
• Exact Mass: 549.16
• IUPAC Name: N-[4-[[3-(1,3-dihydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• SMILES: O=C(Nc1ccc(Oc2ccnc3[nH]nc(NC(CO)CO)c23)c(F)c1)c1ccnn(-c2ccc(F)cc2)c1=O
• InChI: InChI=1S/C26H21F2N7O5/c27-14-1-4-17(5-2-14)35-26(39)18(7-10-30-35)25(38)32-15-3-6-20(19(28)11-15)40-21-8-9-29-23-22(21)24(34-33-23)31-16(12-36)13-37/h1-11,16,36-37H,12-13H2,(H,32,38)(H2,29,31,33,34)
• InChIKey: KTSXLYDQPPVEPP-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 167.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.49
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(1,3-dihydroxypropan-2-ylamino)-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-(1,3-dihydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (CID 146432394) is N-[4-[[3-(1,3-dihydroxypropan-2-ylamino)-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-(1,3-dihydroxypropan-2-ylamino)-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-(1,3-dihydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is O=C(Nc1ccc(Oc2ccnc3[nH]nc(NC(CO)CO)c23)c(F)c1)c1ccnn(-c2ccc(F)cc2)c1=O.

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

The InChIKey is KTSXLYDQPPVEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N7O5/c27-14-1-4-17(5-2-14)35-26(39)18(7-10-30-35)25(38)32-15-3-6-20(19(28)11-15)40-21-8-9-29-23-22(21)24(34-33-23)31-16(12-36)13-37/h1-11,16,36-37H,12-13H2,(H,32,38)(H2,29,31,33,34).

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

N-[4-[[3-(1,3-dihydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide has a molecular weight of 549.49 g/mol, XLogP of 2.59, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-(1,3-dihydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 146432394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).