N-[3-fluoro-4-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide

C39H38F2N8O5 — CID 68512122

IUPACN-[3-fluoro-4-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
SMILESCOCCN1CCC(Nc2nn(Cc3ccc(OC)cc3)c3nccc(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c23)CC1
InChIInChI=1S/C39H38F2N8O5/c1-52-22-21-47-19-15-27(16-20-47)44-36-35-34(14-17-42-37(35)48(46-36)24-25-3-10-30(53-2)11-4-25)54-33-12-7-28(23-32(33)41)45-38(50)31-13-18-43-49(39(31)51)29-8-5-26(40)6-9-29/h3-14,17-18,23,27H,15-16,19-22,24H2,1-2H3,(H,44,46)(H,45,50)
InChIKeyUQSKZWOGKGOGKG-UHFFFAOYSA-N
MW736.78 g/mol
LogP5.88
Rot. Bonds13

About N-[3-fluoro-4-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide

N-[3-fluoro-4-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (PubChem CID 68512122) has the molecular formula C39H38F2N8O5 and a molecular weight of 736.78 g/mol. Its IUPAC name is N-[3-fluoro-4-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
PubChem CID68512122
Molecular FormulaC39H38F2N8O5
Molecular Weight736.78 g/mol
Exact Mass736.29
IUPAC NameN-[3-fluoro-4-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
SMILESCOCCN1CCC(Nc2nn(Cc3ccc(OC)cc3)c3nccc(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c23)CC1
InChIInChI=1S/C39H38F2N8O5/c1-52-22-21-47-19-15-27(16-20-47)44-36-35-34(14-17-42-37(35)48(46-36)24-25-3-10-30(53-2)11-4-25)54-33-12-7-28(23-32(33)41)45-38(50)31-13-18-43-49(39(31)51)29-8-5-26(40)6-9-29/h3-14,17-18,23,27H,15-16,19-22,24H2,1-2H3,(H,44,46)(H,45,50)
InChIKeyUQSKZWOGKGOGKG-UHFFFAOYSA-N
XLogP5.88
TPSA137.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.78
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (CID 68512122) is N-[3-fluoro-4-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is COCCN1CCC(Nc2nn(Cc3ccc(OC)cc3)c3nccc(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c23)CC1.
What is the InChIKey of N-[3-fluoro-4-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?
The InChIKey is UQSKZWOGKGOGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F2N8O5/c1-52-22-21-47-19-15-27(16-20-47)44-36-35-34(14-17-42-37(35)48(46-36)24-25-3-10-30(53-2)11-4-25)54-33-12-7-28(23-32(33)41)45-38(50)31-13-18-43-49(39(31)51)29-8-5-26(40)6-9-29/h3-14,17-18,23,27H,15-16,19-22,24H2,1-2H3,(H,44,46)(H,45,50).
What are the key properties of N-[3-fluoro-4-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?
N-[3-fluoro-4-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide has a molecular weight of 736.78 g/mol, XLogP of 5.88, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 68512122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).