5-cyano-N-[1-(4-fluorophenyl)ethyl]-2-[[6-[7-[4,5,5-trimethyl-2-(1H-pyrazolo[5,4-b]pyridin-5-yl)-1,3,2-dioxaborolan-4-yl]-1H-pyrazolo[3,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]methylamino]pyridine-3-carboxamide

C38H34BFN11O3+ — CID 123328368

IUPAC5-cyano-N-[1-(4-fluorophenyl)ethyl]-2-[[6-[7-[4,5,5-trimethyl-2-(1H-pyrazolo[5,4-b]pyridin-5-yl)-1,3,2-dioxaborolan-4-yl]-1H-pyrazolo[3,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]methylamino]pyridine-3-carboxamide
SMILESCC(NC(=O)c1cc(C#N)cnc1NCc1ccc(-c2cc3cn[nH]c3[n+](C3(C)OB(c4cnc5[nH]ncc5c4)OC3(C)C)c2)nc1)c1ccc(F)cc1
InChIInChI=1S/C38H33BFN11O3/c1-22(25-6-8-30(40)9-7-25)48-36(52)31-11-24(14-41)17-44-34(31)43-16-23-5-10-32(42-15-23)28-12-27-19-47-50-35(27)51(21-28)38(4)37(2,3)53-39(54-38)29-13-26-18-46-49-33(26)45-20-29/h5-13,15,17-22H,16H2,1-4H3,(H3,43,44,45,46,48,49,52)/p+1
InChIKeyIIHJBZLIPLNBER-UHFFFAOYSA-O
MW722.57 g/mol
LogP4.59
Rot. Bonds9

About 5-cyano-N-[1-(4-fluorophenyl)ethyl]-2-[[6-[7-[4,5,5-trimethyl-2-(1H-pyrazolo[5,4-b]pyridin-5-yl)-1,3,2-dioxaborolan-4-yl]-1H-pyrazolo[3,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]methylamino]pyridine-3-carboxamide

5-cyano-N-[1-(4-fluorophenyl)ethyl]-2-[[6-[7-[4,5,5-trimethyl-2-(1H-pyrazolo[5,4-b]pyridin-5-yl)-1,3,2-dioxaborolan-4-yl]-1H-pyrazolo[3,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]methylamino]pyridine-3-carboxamide (PubChem CID 123328368) has the molecular formula C38H34BFN11O3+ and a molecular weight of 722.57 g/mol. Its IUPAC name is 5-cyano-N-[1-(4-fluorophenyl)ethyl]-2-[[6-[7-[4,5,5-trimethyl-2-(1H-pyrazolo[5,4-b]pyridin-5-yl)-1,3,2-dioxaborolan-4-yl]-1H-pyrazolo[3,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]methylamino]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[1-(4-fluorophenyl)ethyl]-2-[[6-[7-[4,5,5-trimethyl-2-(1H-pyrazolo[5,4-b]pyridin-5-yl)-1,3,2-dioxaborolan-4-yl]-1H-pyrazolo[3,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]methylamino]pyridine-3-carboxamide
PubChem CID123328368
Molecular FormulaC38H34BFN11O3+
Molecular Weight722.57 g/mol
Exact Mass722.29
IUPAC Name5-cyano-N-[1-(4-fluorophenyl)ethyl]-2-[[6-[7-[4,5,5-trimethyl-2-(1H-pyrazolo[5,4-b]pyridin-5-yl)-1,3,2-dioxaborolan-4-yl]-1H-pyrazolo[3,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]methylamino]pyridine-3-carboxamide
SMILESCC(NC(=O)c1cc(C#N)cnc1NCc1ccc(-c2cc3cn[nH]c3[n+](C3(C)OB(c4cnc5[nH]ncc5c4)OC3(C)C)c2)nc1)c1ccc(F)cc1
InChIInChI=1S/C38H33BFN11O3/c1-22(25-6-8-30(40)9-7-25)48-36(52)31-11-24(14-41)17-44-34(31)43-16-23-5-10-32(42-15-23)28-12-27-19-47-50-35(27)51(21-28)38(4)37(2,3)53-39(54-38)29-13-26-18-46-49-33(26)45-20-29/h5-13,15,17-22H,16H2,1-4H3,(H3,43,44,45,46,48,49,52)/p+1
InChIKeyIIHJBZLIPLNBER-UHFFFAOYSA-O
XLogP4.59
TPSA183.29 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.57
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-cyano-N-[1-(4-fluorophenyl)ethyl]-2-[[6-[7-[4,5,5-trimethyl-2-(1H-pyrazolo[5,4-b]pyridin-5-yl)-1,3,2-dioxaborolan-4-yl]-1H-pyrazolo[3,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]methylamino]pyridine-3-carboxamide with MolForge

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Related Compounds

[6-{[(1S)-1-(5-fluoropyridin-2-yl)ethyl]amino}-1-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl](morpholin-4-yl)methanone
CID 138105934
[6-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 155567149
US10030016, Example 66
CID 67086205
US10030016, Example 65
CID 67086381
2-((4-(5-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-yl)methylamino)-N-(3,4-difluorobenzyl)nicotinamide
CID 67086443
US10030016, Example 57
CID 67086541
US10030016, Example 63
CID 67086596
US10030016, Example 147
CID 68160242
US10030016, Example 395
CID 68160356
US10030016, Example 149
CID 68160526
US10030016, Example 152
CID 68160697
US10030016, Example 435
CID 68160745

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[1-(4-fluorophenyl)ethyl]-2-[[6-[7-[4,5,5-trimethyl-2-(1H-pyrazolo[5,4-b]pyridin-5-yl)-1,3,2-dioxaborolan-4-yl]-1H-pyrazolo[3,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]methylamino]pyridine-3-carboxamide?
The IUPAC name of 5-cyano-N-[1-(4-fluorophenyl)ethyl]-2-[[6-[7-[4,5,5-trimethyl-2-(1H-pyrazolo[5,4-b]pyridin-5-yl)-1,3,2-dioxaborolan-4-yl]-1H-pyrazolo[3,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]methylamino]pyridine-3-carboxamide (CID 123328368) is 5-cyano-N-[1-(4-fluorophenyl)ethyl]-2-[[6-[7-[4,5,5-trimethyl-2-(1H-pyrazolo[5,4-b]pyridin-5-yl)-1,3,2-dioxaborolan-4-yl]-1H-pyrazolo[3,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]methylamino]pyridine-3-carboxamide.
What is the SMILES notation for 5-cyano-N-[1-(4-fluorophenyl)ethyl]-2-[[6-[7-[4,5,5-trimethyl-2-(1H-pyrazolo[5,4-b]pyridin-5-yl)-1,3,2-dioxaborolan-4-yl]-1H-pyrazolo[3,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]methylamino]pyridine-3-carboxamide?
The canonical SMILES for 5-cyano-N-[1-(4-fluorophenyl)ethyl]-2-[[6-[7-[4,5,5-trimethyl-2-(1H-pyrazolo[5,4-b]pyridin-5-yl)-1,3,2-dioxaborolan-4-yl]-1H-pyrazolo[3,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]methylamino]pyridine-3-carboxamide is CC(NC(=O)c1cc(C#N)cnc1NCc1ccc(-c2cc3cn[nH]c3[n+](C3(C)OB(c4cnc5[nH]ncc5c4)OC3(C)C)c2)nc1)c1ccc(F)cc1.
What is the InChIKey of 5-cyano-N-[1-(4-fluorophenyl)ethyl]-2-[[6-[7-[4,5,5-trimethyl-2-(1H-pyrazolo[5,4-b]pyridin-5-yl)-1,3,2-dioxaborolan-4-yl]-1H-pyrazolo[3,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]methylamino]pyridine-3-carboxamide?
The InChIKey is IIHJBZLIPLNBER-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H33BFN11O3/c1-22(25-6-8-30(40)9-7-25)48-36(52)31-11-24(14-41)17-44-34(31)43-16-23-5-10-32(42-15-23)28-12-27-19-47-50-35(27)51(21-28)38(4)37(2,3)53-39(54-38)29-13-26-18-46-49-33(26)45-20-29/h5-13,15,17-22H,16H2,1-4H3,(H3,43,44,45,46,48,49,52)/p+1.
What are the key properties of 5-cyano-N-[1-(4-fluorophenyl)ethyl]-2-[[6-[7-[4,5,5-trimethyl-2-(1H-pyrazolo[5,4-b]pyridin-5-yl)-1,3,2-dioxaborolan-4-yl]-1H-pyrazolo[3,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]methylamino]pyridine-3-carboxamide?
5-cyano-N-[1-(4-fluorophenyl)ethyl]-2-[[6-[7-[4,5,5-trimethyl-2-(1H-pyrazolo[5,4-b]pyridin-5-yl)-1,3,2-dioxaborolan-4-yl]-1H-pyrazolo[3,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]methylamino]pyridine-3-carboxamide has a molecular weight of 722.57 g/mol, XLogP of 4.59, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[1-(4-fluorophenyl)ethyl]-2-[[6-[7-[4,5,5-trimethyl-2-(1H-pyrazolo[5,4-b]pyridin-5-yl)-1,3,2-dioxaborolan-4-yl]-1H-pyrazolo[3,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]methylamino]pyridine-3-carboxamide is sourced from PubChem (CID 123328368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).