6-N-[(3-bromo-4-fluorophenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide

C30H33BrFN7O3 — CID 154106456

IUPAC6-N-[(3-bromo-4-fluorophenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN(Cc1ccc(F)c(Br)c1)C(=O)c1cccc(C(N)=O)n1
InChIInChI=1S/C30H33BrFN7O3/c1-3-24-21(27(35-19-10-12-42-13-11-19)20-15-34-39(4-2)29(20)37-24)17-38(16-18-8-9-23(32)22(31)14-18)30(41)26-7-5-6-25(36-26)28(33)40/h5-9,14-15,19H,3-4,10-13,16-17H2,1-2H3,(H2,33,40)(H,35,37)
InChIKeyPBEWSBZKJWDAJA-UHFFFAOYSA-N
MW638.54 g/mol
LogP4.84
Rot. Bonds10

About 6-N-[(3-bromo-4-fluorophenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide

6-N-[(3-bromo-4-fluorophenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide (PubChem CID 154106456) has the molecular formula C30H33BrFN7O3 and a molecular weight of 638.54 g/mol. Its IUPAC name is 6-N-[(3-bromo-4-fluorophenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide.

Molecular Properties

Compound Name6-N-[(3-bromo-4-fluorophenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide
PubChem CID154106456
Molecular FormulaC30H33BrFN7O3
Molecular Weight638.54 g/mol
Exact Mass637.18
IUPAC Name6-N-[(3-bromo-4-fluorophenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN(Cc1ccc(F)c(Br)c1)C(=O)c1cccc(C(N)=O)n1
InChIInChI=1S/C30H33BrFN7O3/c1-3-24-21(27(35-19-10-12-42-13-11-19)20-15-34-39(4-2)29(20)37-24)17-38(16-18-8-9-23(32)22(31)14-18)30(41)26-7-5-6-25(36-26)28(33)40/h5-9,14-15,19H,3-4,10-13,16-17H2,1-2H3,(H2,33,40)(H,35,37)
InChIKeyPBEWSBZKJWDAJA-UHFFFAOYSA-N
XLogP4.84
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.54
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-N-[(3-bromo-4-fluorophenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide with MolForge

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Related Compounds

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CID 44530259
1H-Pyrazolo[3,4-b]pyridine-4-carboxaMide, N-[(1,2-dihydro-4,6-diMethyl-2-oxo-3-pyridinyl)Methyl]-1-(1-Methylethyl)-6-[4-(4-MorpholinylMethyl)phenyl]-
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CID 68295073
6-bromo-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 86703416
1-Methyl-4-((6-(1-methyl-1H-pyrazol-4-YL)pyridin-3-YL)methyl)-N-(tetrahydro-2H-pyran-4-YL)-1H-pyrrolo[2,3-B]pyridine-6-carboxamide
CID 137701968
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CID 145983366
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Frequently Asked Questions

What is the IUPAC name of 6-N-[(3-bromo-4-fluorophenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide?
The IUPAC name of 6-N-[(3-bromo-4-fluorophenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide (CID 154106456) is 6-N-[(3-bromo-4-fluorophenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide.
What is the SMILES notation for 6-N-[(3-bromo-4-fluorophenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide?
The canonical SMILES for 6-N-[(3-bromo-4-fluorophenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN(Cc1ccc(F)c(Br)c1)C(=O)c1cccc(C(N)=O)n1.
What is the InChIKey of 6-N-[(3-bromo-4-fluorophenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide?
The InChIKey is PBEWSBZKJWDAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrFN7O3/c1-3-24-21(27(35-19-10-12-42-13-11-19)20-15-34-39(4-2)29(20)37-24)17-38(16-18-8-9-23(32)22(31)14-18)30(41)26-7-5-6-25(36-26)28(33)40/h5-9,14-15,19H,3-4,10-13,16-17H2,1-2H3,(H2,33,40)(H,35,37).
What are the key properties of 6-N-[(3-bromo-4-fluorophenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide?
6-N-[(3-bromo-4-fluorophenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide has a molecular weight of 638.54 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(3-bromo-4-fluorophenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide is sourced from PubChem (CID 154106456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).