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

C44H51FN8O3 — CID 67006563

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

1-N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide (PubChem CID 67006563) has the molecular formula C44H51FN8O3 and a molecular weight of 758.94 g/mol. Its IUPAC name is 1-N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide
• PubChem CID: 67006563
• Molecular Formula: C44H51FN8O3
• Molecular Weight: 758.94 g/mol
• Exact Mass: 758.41
• IUPAC Name: 1-N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cc(C)cc(C(=O)NCc2ccc(F)c(-c3cccc(CN4C[C@@H]5CC4CN5)c3)c2)c1
• InChI: InChI=1S/C44H51FN8O3/c1-4-40-37(41(50-33-11-13-56-14-12-33)38-24-49-53(5-2)42(38)51-40)23-48-44(55)32-16-27(3)15-31(19-32)43(54)47-21-28-9-10-39(45)36(18-28)30-8-6-7-29(17-30)25-52-26-34-20-35(52)22-46-34/h6-10,15-19,24,33-35,46H,4-5,11-14,20-23,25-26H2,1-3H3,(H,47,54)(H,48,55)(H,50,51)/t34-,35?/m0/s1
• InChIKey: NVCOYMWNICVMHC-SFCXHYMASA-N
• XLogP: 6.13
• TPSA: 125.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.94
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide (CID 67006563) is 1-N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cc(C)cc(C(=O)NCc2ccc(F)c(-c3cccc(CN4C[C@@H]5CC4CN5)c3)c2)c1.

What is the InChIKey of 1-N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide?

The InChIKey is NVCOYMWNICVMHC-SFCXHYMASA-N. The full InChI is InChI=1S/C44H51FN8O3/c1-4-40-37(41(50-33-11-13-56-14-12-33)38-24-49-53(5-2)42(38)51-40)23-48-44(55)32-16-27(3)15-31(19-32)43(54)47-21-28-9-10-39(45)36(18-28)30-8-6-7-29(17-30)25-52-26-34-20-35(52)22-46-34/h6-10,15-19,24,33-35,46H,4-5,11-14,20-23,25-26H2,1-3H3,(H,47,54)(H,48,55)(H,50,51)/t34-,35?/m0/s1.

What are the key properties of 1-N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide?

1-N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide has a molecular weight of 758.94 g/mol, XLogP of 6.13, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 67006563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).