N-[4-[[3-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-5-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide

C38H35F3N8O4 — CID 90918621

IUPACN-[4-[[3-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-5-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
SMILESCCN1CC[C@@H](Nc2n[nH]c3ncc(Cc4ccc(OC)cc4)c(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c23)[C@@H](F)C1
InChIInChI=1S/C38H35F3N8O4/c1-3-48-17-15-31(30(41)21-48)45-36-33-34(23(20-42-35(33)46-47-36)18-22-4-11-27(52-2)12-5-22)53-32-13-8-25(19-29(32)40)44-37(50)28-14-16-43-49(38(28)51)26-9-6-24(39)7-10-26/h4-14,16,19-20,30-31H,3,15,17-18,21H2,1-2H3,(H,44,50)(H2,42,45,46,47)/t30-,31+/m0/s1
InChIKeyAECCZJNVWBGOJL-IOWSJCHKSA-N
MW724.74 g/mol
LogP6.27
Rot. Bonds11

About N-[4-[[3-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-5-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide

N-[4-[[3-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-5-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (PubChem CID 90918621) has the molecular formula C38H35F3N8O4 and a molecular weight of 724.74 g/mol. Its IUPAC name is N-[4-[[3-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-5-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[3-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-5-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
PubChem CID90918621
Molecular FormulaC38H35F3N8O4
Molecular Weight724.74 g/mol
Exact Mass724.27
IUPAC NameN-[4-[[3-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-5-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
SMILESCCN1CC[C@@H](Nc2n[nH]c3ncc(Cc4ccc(OC)cc4)c(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c23)[C@@H](F)C1
InChIInChI=1S/C38H35F3N8O4/c1-3-48-17-15-31(30(41)21-48)45-36-33-34(23(20-42-35(33)46-47-36)18-22-4-11-27(52-2)12-5-22)53-32-13-8-25(19-29(32)40)44-37(50)28-14-16-43-49(38(28)51)26-9-6-24(39)7-10-26/h4-14,16,19-20,30-31H,3,15,17-18,21H2,1-2H3,(H,44,50)(H2,42,45,46,47)/t30-,31+/m0/s1
InChIKeyAECCZJNVWBGOJL-IOWSJCHKSA-N
XLogP6.27
TPSA139.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.74
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[4-[[3-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-5-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide with MolForge

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Related Compounds

Nps-1034
CID 46194178
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-1-[(4-fluorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 21081760
TAM&Met-IN-1
CID 146425949
1-(3-fluoro-4-methoxyphenyl)-N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-5-(4-fluorophenyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
CID 24901687
1-(2-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-methyl-6-oxopyridazine-3-carboxamide
CID 137655852
N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-(4-methoxyphenyl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 141481763
US11104676, Example 103
CID 146432453
US11104676, Example 100
CID 146432496
US11104676, Example 121
CID 146432800
US11104676, Example 72
CID 162678257
US11104676, Example 84
CID 162678269
US11104676, Example 91
CID 162678272

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-5-[(4-methoxyphenyl)methyl]-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-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-5-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (CID 90918621) is N-[4-[[3-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-5-[(4-methoxyphenyl)methyl]-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-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-5-[(4-methoxyphenyl)methyl]-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-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-5-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is CCN1CC[C@@H](Nc2n[nH]c3ncc(Cc4ccc(OC)cc4)c(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c23)[C@@H](F)C1.
What is the InChIKey of N-[4-[[3-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-5-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?
The InChIKey is AECCZJNVWBGOJL-IOWSJCHKSA-N. The full InChI is InChI=1S/C38H35F3N8O4/c1-3-48-17-15-31(30(41)21-48)45-36-33-34(23(20-42-35(33)46-47-36)18-22-4-11-27(52-2)12-5-22)53-32-13-8-25(19-29(32)40)44-37(50)28-14-16-43-49(38(28)51)26-9-6-24(39)7-10-26/h4-14,16,19-20,30-31H,3,15,17-18,21H2,1-2H3,(H,44,50)(H2,42,45,46,47)/t30-,31+/m0/s1.
What are the key properties of N-[4-[[3-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-5-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?
N-[4-[[3-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-5-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide has a molecular weight of 724.74 g/mol, XLogP of 6.27, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-5-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 90918621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).