N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]butanediamide

C39H49FN8O3 — CID 69013005

IUPACN-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]butanediamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)CCC(=O)NCc1ccc(F)c(-c2cccc(CN3C[C@@H]4CC3CN4)c2)c1
InChIInChI=1S/C39H49FN8O3/c1-3-35-32(38(45-28-12-14-51-15-13-28)33-22-44-48(4-2)39(33)46-35)21-43-37(50)11-10-36(49)42-19-25-8-9-34(40)31(17-25)27-7-5-6-26(16-27)23-47-24-29-18-30(47)20-41-29/h5-9,16-17,22,28-30,41H,3-4,10-15,18-21,23-24H2,1-2H3,(H,42,49)(H,43,50)(H,45,46)/t29-,30?/m0/s1
InChIKeyDBWISGAIIQGTIJ-UFXYQILXSA-N
MW696.87 g/mol
LogP4.67
Rot. Bonds14

About N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]butanediamide

N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]butanediamide (PubChem CID 69013005) has the molecular formula C39H49FN8O3 and a molecular weight of 696.87 g/mol. Its IUPAC name is N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]butanediamide.

Molecular Properties

Compound NameN-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]butanediamide
PubChem CID69013005
Molecular FormulaC39H49FN8O3
Molecular Weight696.87 g/mol
Exact Mass696.39
IUPAC NameN-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]butanediamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)CCC(=O)NCc1ccc(F)c(-c2cccc(CN3C[C@@H]4CC3CN4)c2)c1
InChIInChI=1S/C39H49FN8O3/c1-3-35-32(38(45-28-12-14-51-15-13-28)33-22-44-48(4-2)39(33)46-35)21-43-37(50)11-10-36(49)42-19-25-8-9-34(40)31(17-25)27-7-5-6-26(16-27)23-47-24-29-18-30(47)20-41-29/h5-9,16-17,22,28-30,41H,3-4,10-15,18-21,23-24H2,1-2H3,(H,42,49)(H,43,50)(H,45,46)/t29-,30?/m0/s1
InChIKeyDBWISGAIIQGTIJ-UFXYQILXSA-N
XLogP4.67
TPSA125.44 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.87
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]butanediamide?
The IUPAC name of N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]butanediamide (CID 69013005) is N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]butanediamide.
What is the SMILES notation for N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]butanediamide?
The canonical SMILES for N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]butanediamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)CCC(=O)NCc1ccc(F)c(-c2cccc(CN3C[C@@H]4CC3CN4)c2)c1.
What is the InChIKey of N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]butanediamide?
The InChIKey is DBWISGAIIQGTIJ-UFXYQILXSA-N. The full InChI is InChI=1S/C39H49FN8O3/c1-3-35-32(38(45-28-12-14-51-15-13-28)33-22-44-48(4-2)39(33)46-35)21-43-37(50)11-10-36(49)42-19-25-8-9-34(40)31(17-25)27-7-5-6-26(16-27)23-47-24-29-18-30(47)20-41-29/h5-9,16-17,22,28-30,41H,3-4,10-15,18-21,23-24H2,1-2H3,(H,42,49)(H,43,50)(H,45,46)/t29-,30?/m0/s1.
What are the key properties of N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]butanediamide?
N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]butanediamide has a molecular weight of 696.87 g/mol, XLogP of 4.67, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]butanediamide is sourced from PubChem (CID 69013005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).