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

C30H26BBrN8O6S2 — CID 167639882

IUPACN-(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
SMILESO=C(Nc1nc2cccc(Br)n2n1)C1CC1.O=Cc1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)s1.O=Cc1ccc(B(O)O)s1
InChIInChI=1S/C15H12N4O2S.C10H9BrN4O.C5H5BO3S/c20-8-10-6-7-12(22-10)11-2-1-3-13-16-15(18-19(11)13)17-14(21)9-4-5-9;11-7-2-1-3-8-12-10(14-15(7)8)13-9(16)6-4-5-6;7-3-4-1-2-5(10-4)6(8)9/h1-3,6-9H,4-5H2,(H,17,18,21);1-3,6H,4-5H2,(H,13,14,16);1-3,8-9H
InChIKeyPACMEOVKFKXZDS-UHFFFAOYSA-N
MW749.44 g/mol
LogP3.70
Rot. Bonds8

About 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

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 (PubChem CID 167639882) has the molecular formula C30H26BBrN8O6S2 and a molecular weight of 749.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID167639882
Molecular FormulaC30H26BBrN8O6S2
Molecular Weight749.44 g/mol
Exact Mass748.07
IUPAC NameN-(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
SMILESO=C(Nc1nc2cccc(Br)n2n1)C1CC1.O=Cc1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)s1.O=Cc1ccc(B(O)O)s1
InChIInChI=1S/C15H12N4O2S.C10H9BrN4O.C5H5BO3S/c20-8-10-6-7-12(22-10)11-2-1-3-13-16-15(18-19(11)13)17-14(21)9-4-5-9;11-7-2-1-3-8-12-10(14-15(7)8)13-9(16)6-4-5-6;7-3-4-1-2-5(10-4)6(8)9/h1-3,6-9H,4-5H2,(H,17,18,21);1-3,6H,4-5H2,(H,13,14,16);1-3,8-9H
InChIKeyPACMEOVKFKXZDS-UHFFFAOYSA-N
XLogP3.70
TPSA193.18 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.44
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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-(1S,2R)-2-fluoro-N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide
CID 155673382
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 156063067
cis-(1R,2R)-2-fluoro-N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide
CID 156063093
2-fluoro-N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide
CID 156063150
4,4-difluoropiperidine;trans-(1R,2S)-N-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]thiophen-2-yl]-[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 167620380
4,4-difluoropiperidine;(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)-N-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]thiophen-2-yl]-[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 167690359
N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
CID 155673384
N-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;1,4-thiazinane 1,1-dioxide
CID 167536963
5-boronothiophene-2-carboxylic acid;N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide;5-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]thiophene-2-carboxylic acid
CID 167593168
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1nc2cccc(Br)n2n1)C1CC1.O=Cc1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)s1.O=Cc1ccc(B(O)O)s1.
What is the InChIKey of 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?
The InChIKey is PACMEOVKFKXZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S.C10H9BrN4O.C5H5BO3S/c20-8-10-6-7-12(22-10)11-2-1-3-13-16-15(18-19(11)13)17-14(21)9-4-5-9;11-7-2-1-3-8-12-10(14-15(7)8)13-9(16)6-4-5-6;7-3-4-1-2-5(10-4)6(8)9/h1-3,6-9H,4-5H2,(H,17,18,21);1-3,6H,4-5H2,(H,13,14,16);1-3,8-9H.
What are the key properties of 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?
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 has a molecular weight of 749.44 g/mol, XLogP of 3.70, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167639882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).