N-[3-[(2-chloro-5-formyl-4-pyridinyl)amino]cyclohexyl]-methylboronamidic acid

C13H19BClN3O2 — CID 166590513

IUPACN-[3-[(2-chloro-5-formyl-4-pyridinyl)amino]cyclohexyl]-methylboronamidic acid
SMILESCB(O)NC1CCCC(Nc2cc(Cl)ncc2C=O)C1
InChIInChI=1S/C13H19BClN3O2/c1-14(20)18-11-4-2-3-10(5-11)17-12-6-13(15)16-7-9(12)8-19/h6-8,10-11,18,20H,2-5H2,1H3,(H,16,17)
InChIKeyGEDDWGGSMAHJBW-UHFFFAOYSA-N
MW295.58 g/mol
LogP1.97
Rot. Bonds5

About N-[3-[(2-chloro-5-formyl-4-pyridinyl)amino]cyclohexyl]-methylboronamidic acid

N-[3-[(2-chloro-5-formyl-4-pyridinyl)amino]cyclohexyl]-methylboronamidic acid (PubChem CID 166590513) has the molecular formula C13H19BClN3O2 and a molecular weight of 295.58 g/mol. Its IUPAC name is N-[3-[(2-chloro-5-formyl-4-pyridinyl)amino]cyclohexyl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[3-[(2-chloro-5-formyl-4-pyridinyl)amino]cyclohexyl]-methylboronamidic acid
PubChem CID166590513
Molecular FormulaC13H19BClN3O2
Molecular Weight295.58 g/mol
Exact Mass295.13
IUPAC NameN-[3-[(2-chloro-5-formyl-4-pyridinyl)amino]cyclohexyl]-methylboronamidic acid
SMILESCB(O)NC1CCCC(Nc2cc(Cl)ncc2C=O)C1
InChIInChI=1S/C13H19BClN3O2/c1-14(20)18-11-4-2-3-10(5-11)17-12-6-13(15)16-7-9(12)8-19/h6-8,10-11,18,20H,2-5H2,1H3,(H,16,17)
InChIKeyGEDDWGGSMAHJBW-UHFFFAOYSA-N
XLogP1.97
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.58
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

tert-butyl (3S)-3-[(2-chloro-5-formyl-4-pyridinyl)amino]piperidine-1-carboxylate
CID 166590506
N-[6-chloro-4-(cyclohexylamino)-3-pyridinyl]hydroxylamine
CID 129270998
1-[6-chloro-4-(cyclopentylamino)-3-pyridinyl]ethanol
CID 139580446
6-chloro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylic acid
CID 166590618
[6-chloro-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-3-pyridinyl]-cyclopropylmethanone
CID 167425574
5-bromo-2-chloro-N-cyclohexylpyridin-4-amine
CID 153365884
4-[(2-chloro-5-iodo-4-pyridinyl)amino]cyclohexan-1-ol
CID 167426088
6-chloro-4-piperidin-1-ylpyridine-3-carbaldehyde
CID 115034801
ethyl 6-chloro-4-[(3-formylcyclobutyl)amino]pyridine-3-carboxylate
CID 90134379
cis-(1R,3S)-3-[[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol
CID 167427193
ethyl 6-chloro-4-[[(1S)-3-fluorocyclopentyl]amino]pyridine-3-carboxylate
CID 118206480
6-chloro-4-[[(1S)-3-fluorocyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
CID 90154764

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-chloro-5-formyl-4-pyridinyl)amino]cyclohexyl]-methylboronamidic acid?
The IUPAC name of N-[3-[(2-chloro-5-formyl-4-pyridinyl)amino]cyclohexyl]-methylboronamidic acid (CID 166590513) is N-[3-[(2-chloro-5-formyl-4-pyridinyl)amino]cyclohexyl]-methylboronamidic acid.
What is the SMILES notation for N-[3-[(2-chloro-5-formyl-4-pyridinyl)amino]cyclohexyl]-methylboronamidic acid?
The canonical SMILES for N-[3-[(2-chloro-5-formyl-4-pyridinyl)amino]cyclohexyl]-methylboronamidic acid is CB(O)NC1CCCC(Nc2cc(Cl)ncc2C=O)C1.
What is the InChIKey of N-[3-[(2-chloro-5-formyl-4-pyridinyl)amino]cyclohexyl]-methylboronamidic acid?
The InChIKey is GEDDWGGSMAHJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BClN3O2/c1-14(20)18-11-4-2-3-10(5-11)17-12-6-13(15)16-7-9(12)8-19/h6-8,10-11,18,20H,2-5H2,1H3,(H,16,17).
What are the key properties of N-[3-[(2-chloro-5-formyl-4-pyridinyl)amino]cyclohexyl]-methylboronamidic acid?
N-[3-[(2-chloro-5-formyl-4-pyridinyl)amino]cyclohexyl]-methylboronamidic acid has a molecular weight of 295.58 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-chloro-5-formyl-4-pyridinyl)amino]cyclohexyl]-methylboronamidic acid is sourced from PubChem (CID 166590513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).