6-(4-fluorophenyl)-N,N-dimethyl-3-[(3R)-3-(1-methylpyridin-1-ium-3-yl)-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl]indole-1-carboxamide;tetraphenylboranuide

C54H46BFN4O2S — CID 10033482

IUPAC6-(4-fluorophenyl)-N,N-dimethyl-3-[(3R)-3-(1-methylpyridin-1-ium-3-yl)-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl]indole-1-carboxamide;tetraphenylboranuide
SMILESCN(C)C(=O)n1cc(C(=O)c2ccn3c2CS[C@@H]3c2ccc[n+](C)c2)c2ccc(-c3ccc(F)cc3)cc21.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H26FN4O2S.C24H20B/c1-32(2)30(37)35-17-25(23-11-8-20(15-26(23)35)19-6-9-22(31)10-7-19)28(36)24-12-14-34-27(24)18-38-29(34)21-5-4-13-33(3)16-21;1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h4-17,29H,18H2,1-3H3;1-20H/q+1;-1/t29-;/m1./s1
InChIKeyFUEOSESIHNOGET-XXIQNXCHSA-N
MW844.87 g/mol
LogP8.69
Rot. Bonds8

About 6-(4-fluorophenyl)-N,N-dimethyl-3-[(3R)-3-(1-methylpyridin-1-ium-3-yl)-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl]indole-1-carboxamide;tetraphenylboranuide

6-(4-fluorophenyl)-N,N-dimethyl-3-[(3R)-3-(1-methylpyridin-1-ium-3-yl)-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl]indole-1-carboxamide;tetraphenylboranuide (PubChem CID 10033482) has the molecular formula C54H46BFN4O2S and a molecular weight of 844.87 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-N,N-dimethyl-3-[(3R)-3-(1-methylpyridin-1-ium-3-yl)-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl]indole-1-carboxamide;tetraphenylboranuide.

Molecular Properties

Compound Name6-(4-fluorophenyl)-N,N-dimethyl-3-[(3R)-3-(1-methylpyridin-1-ium-3-yl)-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl]indole-1-carboxamide;tetraphenylboranuide
PubChem CID10033482
Molecular FormulaC54H46BFN4O2S
Molecular Weight844.87 g/mol
Exact Mass844.34
IUPAC Name6-(4-fluorophenyl)-N,N-dimethyl-3-[(3R)-3-(1-methylpyridin-1-ium-3-yl)-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl]indole-1-carboxamide;tetraphenylboranuide
SMILESCN(C)C(=O)n1cc(C(=O)c2ccn3c2CS[C@@H]3c2ccc[n+](C)c2)c2ccc(-c3ccc(F)cc3)cc21.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H26FN4O2S.C24H20B/c1-32(2)30(37)35-17-25(23-11-8-20(15-26(23)35)19-6-9-22(31)10-7-19)28(36)24-12-14-34-27(24)18-38-29(34)21-5-4-13-33(3)16-21;1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h4-17,29H,18H2,1-3H3;1-20H/q+1;-1/t29-;/m1./s1
InChIKeyFUEOSESIHNOGET-XXIQNXCHSA-N
XLogP8.69
TPSA51.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.87
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(4-fluorophenyl)-N,N-dimethyl-3-[(3R)-3-(1-methylpyridin-1-ium-3-yl)-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl]indole-1-carboxamide;tetraphenylboranuide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-N,N-dimethyl-3-[(3R)-3-(1-methylpyridin-1-ium-3-yl)-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl]indole-1-carboxamide;tetraphenylboranuide?
The IUPAC name of 6-(4-fluorophenyl)-N,N-dimethyl-3-[(3R)-3-(1-methylpyridin-1-ium-3-yl)-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl]indole-1-carboxamide;tetraphenylboranuide (CID 10033482) is 6-(4-fluorophenyl)-N,N-dimethyl-3-[(3R)-3-(1-methylpyridin-1-ium-3-yl)-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl]indole-1-carboxamide;tetraphenylboranuide.
What is the SMILES notation for 6-(4-fluorophenyl)-N,N-dimethyl-3-[(3R)-3-(1-methylpyridin-1-ium-3-yl)-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl]indole-1-carboxamide;tetraphenylboranuide?
The canonical SMILES for 6-(4-fluorophenyl)-N,N-dimethyl-3-[(3R)-3-(1-methylpyridin-1-ium-3-yl)-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl]indole-1-carboxamide;tetraphenylboranuide is CN(C)C(=O)n1cc(C(=O)c2ccn3c2CS[C@@H]3c2ccc[n+](C)c2)c2ccc(-c3ccc(F)cc3)cc21.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 6-(4-fluorophenyl)-N,N-dimethyl-3-[(3R)-3-(1-methylpyridin-1-ium-3-yl)-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl]indole-1-carboxamide;tetraphenylboranuide?
The InChIKey is FUEOSESIHNOGET-XXIQNXCHSA-N. The full InChI is InChI=1S/C30H26FN4O2S.C24H20B/c1-32(2)30(37)35-17-25(23-11-8-20(15-26(23)35)19-6-9-22(31)10-7-19)28(36)24-12-14-34-27(24)18-38-29(34)21-5-4-13-33(3)16-21;1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h4-17,29H,18H2,1-3H3;1-20H/q+1;-1/t29-;/m1./s1.
What are the key properties of 6-(4-fluorophenyl)-N,N-dimethyl-3-[(3R)-3-(1-methylpyridin-1-ium-3-yl)-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl]indole-1-carboxamide;tetraphenylboranuide?
6-(4-fluorophenyl)-N,N-dimethyl-3-[(3R)-3-(1-methylpyridin-1-ium-3-yl)-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl]indole-1-carboxamide;tetraphenylboranuide has a molecular weight of 844.87 g/mol, XLogP of 8.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-N,N-dimethyl-3-[(3R)-3-(1-methylpyridin-1-ium-3-yl)-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl]indole-1-carboxamide;tetraphenylboranuide is sourced from PubChem (CID 10033482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).