(5-formylthiophen-2-yl)boronic acid;trans-(1R,2S)-N-(5-bromoimidazo[1,2-a]pyridin-2-yl)-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)imidazo[1,2-a]pyridin-2-yl]cyclopropane-1-carboxamide

C32H26BBrF2N6O6S2 — CID 167682639

IUPAC(5-formylthiophen-2-yl)boronic acid;trans-(1R,2S)-N-(5-bromoimidazo[1,2-a]pyridin-2-yl)-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)imidazo[1,2-a]pyridin-2-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cn2c(Br)cccc2n1)[C@H]1C[C@@H]1F.O=Cc1ccc(-c2cccc3nc(NC(=O)[C@H]4C[C@@H]4F)cn23)s1.O=Cc1ccc(B(O)O)s1
InChIInChI=1S/C16H12FN3O2S.C11H9BrFN3O.C5H5BO3S/c17-11-6-10(11)16(22)19-14-7-20-12(2-1-3-15(20)18-14)13-5-4-9(8-21)23-13;12-8-2-1-3-10-14-9(5-16(8)10)15-11(17)6-4-7(6)13;7-3-4-1-2-5(10-4)6(8)9/h1-5,7-8,10-11H,6H2,(H,19,22);1-3,5-7H,4H2,(H,15,17);1-3,8-9H/t10-,11-;6-,7-;/m00./s1
InChIKeyVTMAEKNWJCGLOW-RUEYEECBSA-N
MW783.44 g/mol
LogP4.81
Rot. Bonds8

About (5-formylthiophen-2-yl)boronic acid;trans-(1R,2S)-N-(5-bromoimidazo[1,2-a]pyridin-2-yl)-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)imidazo[1,2-a]pyridin-2-yl]cyclopropane-1-carboxamide

(5-formylthiophen-2-yl)boronic acid;trans-(1R,2S)-N-(5-bromoimidazo[1,2-a]pyridin-2-yl)-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)imidazo[1,2-a]pyridin-2-yl]cyclopropane-1-carboxamide (PubChem CID 167682639) has the molecular formula C32H26BBrF2N6O6S2 and a molecular weight of 783.44 g/mol. Its IUPAC name is (5-formylthiophen-2-yl)boronic acid;trans-(1R,2S)-N-(5-bromoimidazo[1,2-a]pyridin-2-yl)-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)imidazo[1,2-a]pyridin-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(5-formylthiophen-2-yl)boronic acid;trans-(1R,2S)-N-(5-bromoimidazo[1,2-a]pyridin-2-yl)-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)imidazo[1,2-a]pyridin-2-yl]cyclopropane-1-carboxamide
PubChem CID167682639
Molecular FormulaC32H26BBrF2N6O6S2
Molecular Weight783.44 g/mol
Exact Mass782.06
IUPAC Name(5-formylthiophen-2-yl)boronic acid;trans-(1R,2S)-N-(5-bromoimidazo[1,2-a]pyridin-2-yl)-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)imidazo[1,2-a]pyridin-2-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cn2c(Br)cccc2n1)[C@H]1C[C@@H]1F.O=Cc1ccc(-c2cccc3nc(NC(=O)[C@H]4C[C@@H]4F)cn23)s1.O=Cc1ccc(B(O)O)s1
InChIInChI=1S/C16H12FN3O2S.C11H9BrFN3O.C5H5BO3S/c17-11-6-10(11)16(22)19-14-7-20-12(2-1-3-15(20)18-14)13-5-4-9(8-21)23-13;12-8-2-1-3-10-14-9(5-16(8)10)15-11(17)6-4-7(6)13;7-3-4-1-2-5(10-4)6(8)9/h1-5,7-8,10-11H,6H2,(H,19,22);1-3,5-7H,4H2,(H,15,17);1-3,8-9H/t10-,11-;6-,7-;/m00./s1
InChIKeyVTMAEKNWJCGLOW-RUEYEECBSA-N
XLogP4.81
TPSA167.40 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.44
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)imidazo[1,2-a]pyridin-2-yl]cyclopropane-1-carboxamide
CID 156063147
N-[5-(5-formylthiophen-2-yl)imidazo[1,2-a]pyridin-2-yl]cyclopropanecarboxamide
CID 156063151
1,4-thiazinane 1,1-dioxide;trans-(1R,2S)-N-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)imidazo[1,2-a]pyridin-2-yl]cyclopropane-1-carboxamide
CID 167603148
N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide;(5-formylthiophen-2-yl)boronic acid;N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
CID 167639882
(5-formylthiophen-2-yl)boronic acid;trans-(1R,2S)-N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide
CID 167663422
cis-(1R,2R)-N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-2-fluoro-N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide;(5-formylthiophen-2-yl)boronic acid
CID 167663423

Frequently Asked Questions

What is the IUPAC name of (5-formylthiophen-2-yl)boronic acid;trans-(1R,2S)-N-(5-bromoimidazo[1,2-a]pyridin-2-yl)-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)imidazo[1,2-a]pyridin-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of (5-formylthiophen-2-yl)boronic acid;trans-(1R,2S)-N-(5-bromoimidazo[1,2-a]pyridin-2-yl)-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)imidazo[1,2-a]pyridin-2-yl]cyclopropane-1-carboxamide (CID 167682639) is (5-formylthiophen-2-yl)boronic acid;trans-(1R,2S)-N-(5-bromoimidazo[1,2-a]pyridin-2-yl)-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)imidazo[1,2-a]pyridin-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for (5-formylthiophen-2-yl)boronic acid;trans-(1R,2S)-N-(5-bromoimidazo[1,2-a]pyridin-2-yl)-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)imidazo[1,2-a]pyridin-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for (5-formylthiophen-2-yl)boronic acid;trans-(1R,2S)-N-(5-bromoimidazo[1,2-a]pyridin-2-yl)-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)imidazo[1,2-a]pyridin-2-yl]cyclopropane-1-carboxamide is O=C(Nc1cn2c(Br)cccc2n1)[C@H]1C[C@@H]1F.O=Cc1ccc(-c2cccc3nc(NC(=O)[C@H]4C[C@@H]4F)cn23)s1.O=Cc1ccc(B(O)O)s1.
What is the InChIKey of (5-formylthiophen-2-yl)boronic acid;trans-(1R,2S)-N-(5-bromoimidazo[1,2-a]pyridin-2-yl)-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)imidazo[1,2-a]pyridin-2-yl]cyclopropane-1-carboxamide?
The InChIKey is VTMAEKNWJCGLOW-RUEYEECBSA-N. The full InChI is InChI=1S/C16H12FN3O2S.C11H9BrFN3O.C5H5BO3S/c17-11-6-10(11)16(22)19-14-7-20-12(2-1-3-15(20)18-14)13-5-4-9(8-21)23-13;12-8-2-1-3-10-14-9(5-16(8)10)15-11(17)6-4-7(6)13;7-3-4-1-2-5(10-4)6(8)9/h1-5,7-8,10-11H,6H2,(H,19,22);1-3,5-7H,4H2,(H,15,17);1-3,8-9H/t10-,11-;6-,7-;/m00./s1.
What are the key properties of (5-formylthiophen-2-yl)boronic acid;trans-(1R,2S)-N-(5-bromoimidazo[1,2-a]pyridin-2-yl)-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)imidazo[1,2-a]pyridin-2-yl]cyclopropane-1-carboxamide?
(5-formylthiophen-2-yl)boronic acid;trans-(1R,2S)-N-(5-bromoimidazo[1,2-a]pyridin-2-yl)-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)imidazo[1,2-a]pyridin-2-yl]cyclopropane-1-carboxamide has a molecular weight of 783.44 g/mol, XLogP of 4.81, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5-formylthiophen-2-yl)boronic acid;trans-(1R,2S)-N-(5-bromoimidazo[1,2-a]pyridin-2-yl)-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)imidazo[1,2-a]pyridin-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 167682639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).