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

C40H38F2N8O4 — CID 68516401

IUPACN-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
SMILESCOc1ccc(Cn2nc(N3CCCC3CN3CCCC3)c3c(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)ccnc32)cc1
InChIInChI=1S/C40H38F2N8O4/c1-53-31-13-6-26(7-14-31)24-49-37-36(38(46-49)48-22-4-5-30(48)25-47-20-2-3-21-47)35(17-18-43-37)54-34-15-10-28(23-33(34)42)45-39(51)32-16-19-44-50(40(32)52)29-11-8-27(41)9-12-29/h6-19,23,30H,2-5,20-22,24-25H2,1H3,(H,45,51)
InChIKeyXDIYPIZAKXCZQV-UHFFFAOYSA-N
MW732.79 g/mol
LogP6.42
Rot. Bonds11

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

N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (PubChem CID 68516401) has the molecular formula C40H38F2N8O4 and a molecular weight of 732.79 g/mol. Its IUPAC name is N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
PubChem CID68516401
Molecular FormulaC40H38F2N8O4
Molecular Weight732.79 g/mol
Exact Mass732.30
IUPAC NameN-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
SMILESCOc1ccc(Cn2nc(N3CCCC3CN3CCCC3)c3c(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)ccnc32)cc1
InChIInChI=1S/C40H38F2N8O4/c1-53-31-13-6-26(7-14-31)24-49-37-36(38(46-49)48-22-4-5-30(48)25-47-20-2-3-21-47)35(17-18-43-37)54-34-15-10-28(23-33(34)42)45-39(51)32-16-19-44-50(40(32)52)29-11-8-27(41)9-12-29/h6-19,23,30H,2-5,20-22,24-25H2,1H3,(H,45,51)
InChIKeyXDIYPIZAKXCZQV-UHFFFAOYSA-N
XLogP6.42
TPSA119.64 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.79
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (CID 68516401) is N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]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-[1-[(4-methoxyphenyl)methyl]-3-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is COc1ccc(Cn2nc(N3CCCC3CN3CCCC3)c3c(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)ccnc32)cc1.
What is the InChIKey of N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?
The InChIKey is XDIYPIZAKXCZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38F2N8O4/c1-53-31-13-6-26(7-14-31)24-49-37-36(38(46-49)48-22-4-5-30(48)25-47-20-2-3-21-47)35(17-18-43-37)54-34-15-10-28(23-33(34)42)45-39(51)32-16-19-44-50(40(32)52)29-11-8-27(41)9-12-29/h6-19,23,30H,2-5,20-22,24-25H2,1H3,(H,45,51).
What are the key properties of N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?
N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide has a molecular weight of 732.79 g/mol, XLogP of 6.42, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 68516401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).