N-[[3-[3-[[(1S,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]propanediamide

C38H47FN8O3 — CID 69015135

IUPACN-[[3-[3-[[(1S,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]propanediamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)CC(=O)NCc1ccc(F)c(-c2cccc(CN3C[C@@H]4C[C@H]3CN4)c2)c1
InChIInChI=1S/C38H47FN8O3/c1-3-34-31(37(44-27-10-12-50-13-11-27)32-21-43-47(4-2)38(32)45-34)20-42-36(49)17-35(48)41-18-24-8-9-33(39)30(15-24)26-7-5-6-25(14-26)22-46-23-28-16-29(46)19-40-28/h5-9,14-15,21,27-29,40H,3-4,10-13,16-20,22-23H2,1-2H3,(H,41,48)(H,42,49)(H,44,45)/t28-,29-/m0/s1
InChIKeyXCCKRBYPAKQRGM-VMPREFPWSA-N
MW682.84 g/mol
LogP4.28
Rot. Bonds13

About N-[[3-[3-[[(1S,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]propanediamide

N-[[3-[3-[[(1S,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]propanediamide (PubChem CID 69015135) has the molecular formula C38H47FN8O3 and a molecular weight of 682.84 g/mol. Its IUPAC name is N-[[3-[3-[[(1S,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]propanediamide.

Molecular Properties

Compound NameN-[[3-[3-[[(1S,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]propanediamide
PubChem CID69015135
Molecular FormulaC38H47FN8O3
Molecular Weight682.84 g/mol
Exact Mass682.38
IUPAC NameN-[[3-[3-[[(1S,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]propanediamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)CC(=O)NCc1ccc(F)c(-c2cccc(CN3C[C@@H]4C[C@H]3CN4)c2)c1
InChIInChI=1S/C38H47FN8O3/c1-3-34-31(37(44-27-10-12-50-13-11-27)32-21-43-47(4-2)38(32)45-34)20-42-36(49)17-35(48)41-18-24-8-9-33(39)30(15-24)26-7-5-6-25(14-26)22-46-23-28-16-29(46)19-40-28/h5-9,14-15,21,27-29,40H,3-4,10-13,16-20,22-23H2,1-2H3,(H,41,48)(H,42,49)(H,44,45)/t28-,29-/m0/s1
InChIKeyXCCKRBYPAKQRGM-VMPREFPWSA-N
XLogP4.28
TPSA125.44 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.84
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[[3-[3-[[(1S,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]propanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-[[(1S,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]propanediamide?
The IUPAC name of N-[[3-[3-[[(1S,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]propanediamide (CID 69015135) is N-[[3-[3-[[(1S,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]propanediamide.
What is the SMILES notation for N-[[3-[3-[[(1S,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]propanediamide?
The canonical SMILES for N-[[3-[3-[[(1S,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]propanediamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)CC(=O)NCc1ccc(F)c(-c2cccc(CN3C[C@@H]4C[C@H]3CN4)c2)c1.
What is the InChIKey of N-[[3-[3-[[(1S,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]propanediamide?
The InChIKey is XCCKRBYPAKQRGM-VMPREFPWSA-N. The full InChI is InChI=1S/C38H47FN8O3/c1-3-34-31(37(44-27-10-12-50-13-11-27)32-21-43-47(4-2)38(32)45-34)20-42-36(49)17-35(48)41-18-24-8-9-33(39)30(15-24)26-7-5-6-25(14-26)22-46-23-28-16-29(46)19-40-28/h5-9,14-15,21,27-29,40H,3-4,10-13,16-20,22-23H2,1-2H3,(H,41,48)(H,42,49)(H,44,45)/t28-,29-/m0/s1.
What are the key properties of N-[[3-[3-[[(1S,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]propanediamide?
N-[[3-[3-[[(1S,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]propanediamide has a molecular weight of 682.84 g/mol, XLogP of 4.28, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-[[(1S,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]propanediamide is sourced from PubChem (CID 69015135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).