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

C26H21ClF2N6O6 — CID 67221449

IUPACN-[4-[[3-(2,3-dihydroxypropoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc(Oc2ccnc3[nH]nc(OCC(O)CO)c23)c(F)c1)c1ccnn(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C26H20F2N6O6.ClH/c27-14-1-4-16(5-2-14)34-26(38)18(7-10-30-34)24(37)31-15-3-6-20(19(28)11-15)40-21-8-9-29-23-22(21)25(33-32-23)39-13-17(36)12-35;/h1-11,17,35-36H,12-13H2,(H,31,37)(H,29,32,33);1H
InChIKeyCJTJNQNVACEOKN-UHFFFAOYSA-N
MW586.94 g/mol
LogP2.98
Rot. Bonds9

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

N-[4-[[3-(2,3-dihydroxypropoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;hydrochloride (PubChem CID 67221449) has the molecular formula C26H21ClF2N6O6 and a molecular weight of 586.94 g/mol. Its IUPAC name is N-[4-[[3-(2,3-dihydroxypropoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[[3-(2,3-dihydroxypropoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;hydrochloride
PubChem CID67221449
Molecular FormulaC26H21ClF2N6O6
Molecular Weight586.94 g/mol
Exact Mass586.12
IUPAC NameN-[4-[[3-(2,3-dihydroxypropoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc(Oc2ccnc3[nH]nc(OCC(O)CO)c23)c(F)c1)c1ccnn(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C26H20F2N6O6.ClH/c27-14-1-4-16(5-2-14)34-26(38)18(7-10-30-34)24(37)31-15-3-6-20(19(28)11-15)40-21-8-9-29-23-22(21)25(33-32-23)39-13-17(36)12-35;/h1-11,17,35-36H,12-13H2,(H,31,37)(H,29,32,33);1H
InChIKeyCJTJNQNVACEOKN-UHFFFAOYSA-N
XLogP2.98
TPSA164.48 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.94
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;dihydrochloride
CID 25253074
N-[4-[[3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
CID 146425759
N-[4-[[3-(1-ethylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
CID 67221164
N-[3-fluoro-4-[[3-(4-methylpiperazin-1-yl)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
CID 24876601
N-[3-fluoro-4-[[3-(3-hydroxypiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
CID 67220931
N-[3-fluoro-4-[[3-[[(2S)-2-(hydroxymethyl)cyclopentyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
CID 162678315
N-[3-fluoro-4-[[3-[[(1R)-2-(hydroxymethyl)cyclopentyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
CID 146432921
N-[4-[[3-[4-(dimethylamino)phenyl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
CID 135939671
N-[3-fluoro-4-[[3-[[1-(methoxymethyl)cyclopropyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
CID 146432435
4-[2-[4-[[3-[[(2R)-2,3-dihydroxypropyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
CID 159985983
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
N-[4-[[2-amino-3-[N'-(1,3-dihydroxypropan-2-yl)carbamimidoyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
CID 166579846

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(2,3-dihydroxypropoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;hydrochloride?
The IUPAC name of N-[4-[[3-(2,3-dihydroxypropoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;hydrochloride (CID 67221449) is N-[4-[[3-(2,3-dihydroxypropoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-[[3-(2,3-dihydroxypropoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;hydrochloride?
The canonical SMILES for N-[4-[[3-(2,3-dihydroxypropoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;hydrochloride is Cl.O=C(Nc1ccc(Oc2ccnc3[nH]nc(OCC(O)CO)c23)c(F)c1)c1ccnn(-c2ccc(F)cc2)c1=O.
What is the InChIKey of N-[4-[[3-(2,3-dihydroxypropoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;hydrochloride?
The InChIKey is CJTJNQNVACEOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N6O6.ClH/c27-14-1-4-16(5-2-14)34-26(38)18(7-10-30-34)24(37)31-15-3-6-20(19(28)11-15)40-21-8-9-29-23-22(21)25(33-32-23)39-13-17(36)12-35;/h1-11,17,35-36H,12-13H2,(H,31,37)(H,29,32,33);1H.
What are the key properties of N-[4-[[3-(2,3-dihydroxypropoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;hydrochloride?
N-[4-[[3-(2,3-dihydroxypropoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;hydrochloride has a molecular weight of 586.94 g/mol, XLogP of 2.98, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(2,3-dihydroxypropoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;hydrochloride is sourced from PubChem (CID 67221449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).