N-[4-[3-[3-(dimethylamino)pyrrolidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide

C37H34F2N8O4 — CID 68513141

IUPACN-[4-[3-[3-(dimethylamino)pyrrolidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
SMILESCOc1ccc(Cn2nc(N3CCC(N(C)C)C3)c3c(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)ccnc32)cc1
InChIInChI=1S/C37H34F2N8O4/c1-44(2)27-16-19-45(22-27)35-33-32(15-17-40-34(33)46(43-35)21-23-4-11-28(50-3)12-5-23)51-31-13-8-25(20-30(31)39)42-36(48)29-14-18-41-47(37(29)49)26-9-6-24(38)7-10-26/h4-15,17-18,20,27H,16,19,21-22H2,1-3H3,(H,42,48)
InChIKeyGYOFMGUSRONJKK-UHFFFAOYSA-N
MW692.73 g/mol
LogP5.50
Rot. Bonds10

About N-[4-[3-[3-(dimethylamino)pyrrolidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide

N-[4-[3-[3-(dimethylamino)pyrrolidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (PubChem CID 68513141) has the molecular formula C37H34F2N8O4 and a molecular weight of 692.73 g/mol. Its IUPAC name is N-[4-[3-[3-(dimethylamino)pyrrolidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[3-(dimethylamino)pyrrolidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
PubChem CID68513141
Molecular FormulaC37H34F2N8O4
Molecular Weight692.73 g/mol
Exact Mass692.27
IUPAC NameN-[4-[3-[3-(dimethylamino)pyrrolidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
SMILESCOc1ccc(Cn2nc(N3CCC(N(C)C)C3)c3c(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)ccnc32)cc1
InChIInChI=1S/C37H34F2N8O4/c1-44(2)27-16-19-45(22-27)35-33-32(15-17-40-34(33)46(43-35)21-23-4-11-28(50-3)12-5-23)51-31-13-8-25(20-30(31)39)42-36(48)29-14-18-41-47(37(29)49)26-9-6-24(38)7-10-26/h4-15,17-18,20,27H,16,19,21-22H2,1-3H3,(H,42,48)
InChIKeyGYOFMGUSRONJKK-UHFFFAOYSA-N
XLogP5.50
TPSA119.64 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.73
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[3-(dimethylamino)pyrrolidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?
The IUPAC name of N-[4-[3-[3-(dimethylamino)pyrrolidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (CID 68513141) is N-[4-[3-[3-(dimethylamino)pyrrolidin-1-yl]-1-[(4-methoxyphenyl)methyl]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-[3-(dimethylamino)pyrrolidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?
The canonical SMILES for N-[4-[3-[3-(dimethylamino)pyrrolidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is COc1ccc(Cn2nc(N3CCC(N(C)C)C3)c3c(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)ccnc32)cc1.
What is the InChIKey of N-[4-[3-[3-(dimethylamino)pyrrolidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?
The InChIKey is GYOFMGUSRONJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F2N8O4/c1-44(2)27-16-19-45(22-27)35-33-32(15-17-40-34(33)46(43-35)21-23-4-11-28(50-3)12-5-23)51-31-13-8-25(20-30(31)39)42-36(48)29-14-18-41-47(37(29)49)26-9-6-24(38)7-10-26/h4-15,17-18,20,27H,16,19,21-22H2,1-3H3,(H,42,48).
What are the key properties of N-[4-[3-[3-(dimethylamino)pyrrolidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?
N-[4-[3-[3-(dimethylamino)pyrrolidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide has a molecular weight of 692.73 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[3-(dimethylamino)pyrrolidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 68513141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).