3-[(6-chloro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid

C14H16ClN3O3 — CID 166772329

IUPAC3-[(6-chloro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCc1ccc(Cl)nc1NC(=O)C1CC2(C)CC2N1C(=O)O
InChIInChI=1S/C14H16ClN3O3/c1-7-3-4-10(15)16-11(7)17-12(19)8-5-14(2)6-9(14)18(8)13(20)21/h3-4,8-9H,5-6H2,1-2H3,(H,20,21)(H,16,17,19)
InChIKeyPDNAQFXNRKDXJP-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.51
Rot. Bonds2

About 3-[(6-chloro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid

3-[(6-chloro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 166772329) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is 3-[(6-chloro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(6-chloro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID166772329
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Name3-[(6-chloro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCc1ccc(Cl)nc1NC(=O)C1CC2(C)CC2N1C(=O)O
InChIInChI=1S/C14H16ClN3O3/c1-7-3-4-10(15)16-11(7)17-12(19)8-5-14(2)6-9(14)18(8)13(20)21/h3-4,8-9H,5-6H2,1-2H3,(H,20,21)(H,16,17,19)
InChIKeyPDNAQFXNRKDXJP-UHFFFAOYSA-N
XLogP2.51
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(6-chloro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid with MolForge

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Related Compounds

5-cyclopropyl-5-[3-[(3S)-4-(4,6-dichloro-2-pyridinyl)-3-methylpiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 121437921
N-[(2S)-1-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-6-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 87412885
(2S,4R)-tert-Butyl 2-((6-chloropyridin-2-yl)carbamoyl)-4-fluoropyrrolidine-1-carboxylate
CID 118322623
2-[(6-Chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 118322630
Tert-butyl 2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 123490924
(1R,3S,5R)-5-[(2,2-difluoronon-3-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 135318080
(1R,3S,5R)-5-[(2,2-difluoronon-3-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 135318081
(1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 135318085
(1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[3-methyl-6-(trifluoromethyl)pyridin-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 135318086
Tert-butyl 5-(aminomethyl)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 135318214
tert-butyl (1R,3R,5R)-5-(aminomethyl)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 135318216
tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[[3-methyl-6-(trifluoromethyl)pyridin-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 135318217

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of 3-[(6-chloro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 166772329) is 3-[(6-chloro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for 3-[(6-chloro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for 3-[(6-chloro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is Cc1ccc(Cl)nc1NC(=O)C1CC2(C)CC2N1C(=O)O.
What is the InChIKey of 3-[(6-chloro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is PDNAQFXNRKDXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-7-3-4-10(15)16-11(7)17-12(19)8-5-14(2)6-9(14)18(8)13(20)21/h3-4,8-9H,5-6H2,1-2H3,(H,20,21)(H,16,17,19).
What are the key properties of 3-[(6-chloro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
3-[(6-chloro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 309.75 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 166772329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).