[5-[6-chloro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid

C15H14ClFN6O3 — CID 174218192

IUPAC[5-[6-chloro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid
SMILESCn1nnc(-c2ccc(C(=O)NC34CC(F)(C3)C4)c(Cl)n2)c1NC(=O)O
InChIInChI=1S/C15H14ClFN6O3/c1-23-11(19-13(25)26)9(21-22-23)8-3-2-7(10(16)18-8)12(24)20-15-4-14(17,5-15)6-15/h2-3,19H,4-6H2,1H3,(H,20,24)(H,25,26)
InChIKeyBYUOFCMMONPKKK-UHFFFAOYSA-N
MW380.77 g/mol
LogP1.99
Rot. Bonds4

About [5-[6-chloro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid

[5-[6-chloro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid (PubChem CID 174218192) has the molecular formula C15H14ClFN6O3 and a molecular weight of 380.77 g/mol. Its IUPAC name is [5-[6-chloro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid.

Molecular Properties

Compound Name[5-[6-chloro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid
PubChem CID174218192
Molecular FormulaC15H14ClFN6O3
Molecular Weight380.77 g/mol
Exact Mass380.08
IUPAC Name[5-[6-chloro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid
SMILESCn1nnc(-c2ccc(C(=O)NC34CC(F)(C3)C4)c(Cl)n2)c1NC(=O)O
InChIInChI=1S/C15H14ClFN6O3/c1-23-11(19-13(25)26)9(21-22-23)8-3-2-7(10(16)18-8)12(24)20-15-4-14(17,5-15)6-15/h2-3,19H,4-6H2,1H3,(H,20,24)(H,25,26)
InChIKeyBYUOFCMMONPKKK-UHFFFAOYSA-N
XLogP1.99
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.77
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid
CID 174218201
[5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid
CID 174218168
[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 166130425
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[6-chloro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-4-fluoro-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
CID 167542432
[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 166130430
6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 174227941
methyl 6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylate
CID 166130396
7-chloro-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-propan-2-ylpyrrolo[2,3-c]pyridine-2-carboxamide
CID 166476027
5-(5-acetamido-6-fluoro-2-pyridinyl)-3-methyltriazole-4-carboxylic acid
CID 162377630
trans-(1S,3S)-3-[[6-[5-(benzylcarbamoylamino)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684587
[(1R)-1-(2-fluorophenyl)ethyl] N-[5-(5-amino-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]carbamate
CID 170081471
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[6-methyl-5-(methylsulfamoylamino)-2-pyridinyl]triazol-4-yl]carbamate
CID 156740818

Frequently Asked Questions

What is the IUPAC name of [5-[6-chloro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid?
The IUPAC name of [5-[6-chloro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid (CID 174218192) is [5-[6-chloro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid.
What is the SMILES notation for [5-[6-chloro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid?
The canonical SMILES for [5-[6-chloro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid is Cn1nnc(-c2ccc(C(=O)NC34CC(F)(C3)C4)c(Cl)n2)c1NC(=O)O.
What is the InChIKey of [5-[6-chloro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid?
The InChIKey is BYUOFCMMONPKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN6O3/c1-23-11(19-13(25)26)9(21-22-23)8-3-2-7(10(16)18-8)12(24)20-15-4-14(17,5-15)6-15/h2-3,19H,4-6H2,1H3,(H,20,24)(H,25,26).
What are the key properties of [5-[6-chloro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid?
[5-[6-chloro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid has a molecular weight of 380.77 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-chloro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid is sourced from PubChem (CID 174218192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).