6-(3-chloro-4-fluorophenyl)pyridine-2-carboxylic acid;6-(cyclopropylmethoxy)-5-pyrrolidin-1-ylpyridine-2-carboxylic acid;N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine

C44H58ClFN6O6 — CID 158094007

IUPAC6-(3-chloro-4-fluorophenyl)pyridine-2-carboxylic acid;6-(cyclopropylmethoxy)-5-pyrrolidin-1-ylpyridine-2-carboxylic acid;N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine
SMILESCCCCCCCCCCN[C@@H](CC1CC1)c1noc(C)n1.O=C(O)c1ccc(N2CCCC2)c(OCC2CC2)n1.O=C(O)c1cccc(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C18H33N3O.C14H18N2O3.C12H7ClFNO2/c1-3-4-5-6-7-8-9-10-13-19-17(14-16-11-12-16)18-20-15(2)22-21-18;17-14(18)11-5-6-12(16-7-1-2-8-16)13(15-11)19-9-10-3-4-10;13-8-6-7(4-5-9(8)14)10-2-1-3-11(15-10)12(16)17/h16-17,19H,3-14H2,1-2H3;5-6,10H,1-4,7-9H2,(H,17,18);1-6H,(H,16,17)/t17-;;/m0../s1
InChIKeyFOLJSHCSZYBGCL-RMRYJAPISA-N
MW821.44 g/mol
LogP10.36
Rot. Bonds20

About 6-(3-chloro-4-fluorophenyl)pyridine-2-carboxylic acid;6-(cyclopropylmethoxy)-5-pyrrolidin-1-ylpyridine-2-carboxylic acid;N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine

6-(3-chloro-4-fluorophenyl)pyridine-2-carboxylic acid;6-(cyclopropylmethoxy)-5-pyrrolidin-1-ylpyridine-2-carboxylic acid;N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine (PubChem CID 158094007) has the molecular formula C44H58ClFN6O6 and a molecular weight of 821.44 g/mol. Its IUPAC name is 6-(3-chloro-4-fluorophenyl)pyridine-2-carboxylic acid;6-(cyclopropylmethoxy)-5-pyrrolidin-1-ylpyridine-2-carboxylic acid;N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine.

Molecular Properties

Compound Name6-(3-chloro-4-fluorophenyl)pyridine-2-carboxylic acid;6-(cyclopropylmethoxy)-5-pyrrolidin-1-ylpyridine-2-carboxylic acid;N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine
PubChem CID158094007
Molecular FormulaC44H58ClFN6O6
Molecular Weight821.44 g/mol
Exact Mass820.41
IUPAC Name6-(3-chloro-4-fluorophenyl)pyridine-2-carboxylic acid;6-(cyclopropylmethoxy)-5-pyrrolidin-1-ylpyridine-2-carboxylic acid;N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine
SMILESCCCCCCCCCCN[C@@H](CC1CC1)c1noc(C)n1.O=C(O)c1ccc(N2CCCC2)c(OCC2CC2)n1.O=C(O)c1cccc(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C18H33N3O.C14H18N2O3.C12H7ClFNO2/c1-3-4-5-6-7-8-9-10-13-19-17(14-16-11-12-16)18-20-15(2)22-21-18;17-14(18)11-5-6-12(16-7-1-2-8-16)13(15-11)19-9-10-3-4-10;13-8-6-7(4-5-9(8)14)10-2-1-3-11(15-10)12(16)17/h16-17,19H,3-14H2,1-2H3;5-6,10H,1-4,7-9H2,(H,17,18);1-6H,(H,16,17)/t17-;;/m0../s1
InChIKeyFOLJSHCSZYBGCL-RMRYJAPISA-N
XLogP10.36
TPSA163.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.44
LogP ≤ 510.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-(3-chloro-4-fluorophenyl)pyridine-2-carboxylic acid;6-(cyclopropylmethoxy)-5-pyrrolidin-1-ylpyridine-2-carboxylic acid;N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-fluorophenyl)pyridine-2-carboxylic acid;6-(cyclopropylmethoxy)-5-pyrrolidin-1-ylpyridine-2-carboxylic acid;N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine?
The IUPAC name of 6-(3-chloro-4-fluorophenyl)pyridine-2-carboxylic acid;6-(cyclopropylmethoxy)-5-pyrrolidin-1-ylpyridine-2-carboxylic acid;N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine (CID 158094007) is 6-(3-chloro-4-fluorophenyl)pyridine-2-carboxylic acid;6-(cyclopropylmethoxy)-5-pyrrolidin-1-ylpyridine-2-carboxylic acid;N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine.
What is the SMILES notation for 6-(3-chloro-4-fluorophenyl)pyridine-2-carboxylic acid;6-(cyclopropylmethoxy)-5-pyrrolidin-1-ylpyridine-2-carboxylic acid;N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine?
The canonical SMILES for 6-(3-chloro-4-fluorophenyl)pyridine-2-carboxylic acid;6-(cyclopropylmethoxy)-5-pyrrolidin-1-ylpyridine-2-carboxylic acid;N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine is CCCCCCCCCCN[C@@H](CC1CC1)c1noc(C)n1.O=C(O)c1ccc(N2CCCC2)c(OCC2CC2)n1.O=C(O)c1cccc(-c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 6-(3-chloro-4-fluorophenyl)pyridine-2-carboxylic acid;6-(cyclopropylmethoxy)-5-pyrrolidin-1-ylpyridine-2-carboxylic acid;N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine?
The InChIKey is FOLJSHCSZYBGCL-RMRYJAPISA-N. The full InChI is InChI=1S/C18H33N3O.C14H18N2O3.C12H7ClFNO2/c1-3-4-5-6-7-8-9-10-13-19-17(14-16-11-12-16)18-20-15(2)22-21-18;17-14(18)11-5-6-12(16-7-1-2-8-16)13(15-11)19-9-10-3-4-10;13-8-6-7(4-5-9(8)14)10-2-1-3-11(15-10)12(16)17/h16-17,19H,3-14H2,1-2H3;5-6,10H,1-4,7-9H2,(H,17,18);1-6H,(H,16,17)/t17-;;/m0../s1.
What are the key properties of 6-(3-chloro-4-fluorophenyl)pyridine-2-carboxylic acid;6-(cyclopropylmethoxy)-5-pyrrolidin-1-ylpyridine-2-carboxylic acid;N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine?
6-(3-chloro-4-fluorophenyl)pyridine-2-carboxylic acid;6-(cyclopropylmethoxy)-5-pyrrolidin-1-ylpyridine-2-carboxylic acid;N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine has a molecular weight of 821.44 g/mol, XLogP of 10.36, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-fluorophenyl)pyridine-2-carboxylic acid;6-(cyclopropylmethoxy)-5-pyrrolidin-1-ylpyridine-2-carboxylic acid;N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine is sourced from PubChem (CID 158094007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).