[2-[[3-[1-[(2-borono-5-fluorophenyl)methyl]-5-[3-(3-methylbuta-1,3-dien-2-ylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]-4-fluorophenyl]boronic acid

C33H36B2F2N4O5+2 — CID 59775396

IUPAC[2-[[3-[1-[(2-borono-5-fluorophenyl)methyl]-5-[3-(3-methylbuta-1,3-dien-2-ylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]-4-fluorophenyl]boronic acid
SMILESC=C(C)C(=C)NCCCNC(=O)c1cc(-c2ccc[n+](Cc3cc(F)ccc3B(O)O)c2)c[n+](Cc2cc(F)ccc2B(O)O)c1
InChIInChI=1S/C33H35B2F2N4O5/c1-22(2)23(3)38-11-5-12-39-33(42)28-14-25(18-41(21-28)20-27-16-30(37)8-10-32(27)35(45)46)24-6-4-13-40(17-24)19-26-15-29(36)7-9-31(26)34(43)44/h4,6-10,13-18,21,38,43-46H,1,3,5,11-12,19-20H2,2H3/q+1/p+1
InChIKeyJGZDLQQFLPQSQK-UHFFFAOYSA-O
MW628.29 g/mol
LogP0.46
Rot. Bonds14

About [2-[[3-[1-[(2-borono-5-fluorophenyl)methyl]-5-[3-(3-methylbuta-1,3-dien-2-ylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]-4-fluorophenyl]boronic acid

[2-[[3-[1-[(2-borono-5-fluorophenyl)methyl]-5-[3-(3-methylbuta-1,3-dien-2-ylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]-4-fluorophenyl]boronic acid (PubChem CID 59775396) has the molecular formula C33H36B2F2N4O5+2 and a molecular weight of 628.29 g/mol. Its IUPAC name is [2-[[3-[1-[(2-borono-5-fluorophenyl)methyl]-5-[3-(3-methylbuta-1,3-dien-2-ylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]-4-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[2-[[3-[1-[(2-borono-5-fluorophenyl)methyl]-5-[3-(3-methylbuta-1,3-dien-2-ylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]-4-fluorophenyl]boronic acid
PubChem CID59775396
Molecular FormulaC33H36B2F2N4O5+2
Molecular Weight628.29 g/mol
Exact Mass628.28
IUPAC Name[2-[[3-[1-[(2-borono-5-fluorophenyl)methyl]-5-[3-(3-methylbuta-1,3-dien-2-ylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]-4-fluorophenyl]boronic acid
SMILESC=C(C)C(=C)NCCCNC(=O)c1cc(-c2ccc[n+](Cc3cc(F)ccc3B(O)O)c2)c[n+](Cc2cc(F)ccc2B(O)O)c1
InChIInChI=1S/C33H35B2F2N4O5/c1-22(2)23(3)38-11-5-12-39-33(42)28-14-25(18-41(21-28)20-27-16-30(37)8-10-32(27)35(45)46)24-6-4-13-40(17-24)19-26-15-29(36)7-9-31(26)34(43)44/h4,6-10,13-18,21,38,43-46H,1,3,5,11-12,19-20H2,2H3/q+1/p+1
InChIKeyJGZDLQQFLPQSQK-UHFFFAOYSA-O
XLogP0.46
TPSA129.81 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.29
LogP ≤ 50.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-[1-[(2-borono-5-fluorophenyl)methyl]-5-[3-(3-methylbuta-1,3-dien-2-ylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]-4-fluorophenyl]boronic acid?
The IUPAC name of [2-[[3-[1-[(2-borono-5-fluorophenyl)methyl]-5-[3-(3-methylbuta-1,3-dien-2-ylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]-4-fluorophenyl]boronic acid (CID 59775396) is [2-[[3-[1-[(2-borono-5-fluorophenyl)methyl]-5-[3-(3-methylbuta-1,3-dien-2-ylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]-4-fluorophenyl]boronic acid.
What is the SMILES notation for [2-[[3-[1-[(2-borono-5-fluorophenyl)methyl]-5-[3-(3-methylbuta-1,3-dien-2-ylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]-4-fluorophenyl]boronic acid?
The canonical SMILES for [2-[[3-[1-[(2-borono-5-fluorophenyl)methyl]-5-[3-(3-methylbuta-1,3-dien-2-ylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]-4-fluorophenyl]boronic acid is C=C(C)C(=C)NCCCNC(=O)c1cc(-c2ccc[n+](Cc3cc(F)ccc3B(O)O)c2)c[n+](Cc2cc(F)ccc2B(O)O)c1.
What is the InChIKey of [2-[[3-[1-[(2-borono-5-fluorophenyl)methyl]-5-[3-(3-methylbuta-1,3-dien-2-ylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]-4-fluorophenyl]boronic acid?
The InChIKey is JGZDLQQFLPQSQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H35B2F2N4O5/c1-22(2)23(3)38-11-5-12-39-33(42)28-14-25(18-41(21-28)20-27-16-30(37)8-10-32(27)35(45)46)24-6-4-13-40(17-24)19-26-15-29(36)7-9-31(26)34(43)44/h4,6-10,13-18,21,38,43-46H,1,3,5,11-12,19-20H2,2H3/q+1/p+1.
What are the key properties of [2-[[3-[1-[(2-borono-5-fluorophenyl)methyl]-5-[3-(3-methylbuta-1,3-dien-2-ylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]-4-fluorophenyl]boronic acid?
[2-[[3-[1-[(2-borono-5-fluorophenyl)methyl]-5-[3-(3-methylbuta-1,3-dien-2-ylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]-4-fluorophenyl]boronic acid has a molecular weight of 628.29 g/mol, XLogP of 0.46, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[1-[(2-borono-5-fluorophenyl)methyl]-5-[3-(3-methylbuta-1,3-dien-2-ylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]-4-fluorophenyl]boronic acid is sourced from PubChem (CID 59775396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).