3-[4-[3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylanilino]cyclopentane-1-carboxylic acid

C23H25ClN4O4 — CID 75989767

IUPAC3-[4-[3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylanilino]cyclopentane-1-carboxylic acid
SMILESCc1cc(-c2nc(-c3cnc(OC(C)C)c(Cl)c3)no2)ccc1NC1CCC(C(=O)O)C1
InChIInChI=1S/C23H25ClN4O4/c1-12(2)31-22-18(24)10-16(11-25-22)20-27-21(32-28-20)14-5-7-19(13(3)8-14)26-17-6-4-15(9-17)23(29)30/h5,7-8,10-12,15,17,26H,4,6,9H2,1-3H3,(H,29,30)
InChIKeyUSRCXXOTOYTMBQ-UHFFFAOYSA-N
MW456.93 g/mol
LogP5.21
Rot. Bonds7

About 3-[4-[3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylanilino]cyclopentane-1-carboxylic acid

3-[4-[3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylanilino]cyclopentane-1-carboxylic acid (PubChem CID 75989767) has the molecular formula C23H25ClN4O4 and a molecular weight of 456.93 g/mol. Its IUPAC name is 3-[4-[3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylanilino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylanilino]cyclopentane-1-carboxylic acid
PubChem CID75989767
Molecular FormulaC23H25ClN4O4
Molecular Weight456.93 g/mol
Exact Mass456.16
IUPAC Name3-[4-[3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylanilino]cyclopentane-1-carboxylic acid
SMILESCc1cc(-c2nc(-c3cnc(OC(C)C)c(Cl)c3)no2)ccc1NC1CCC(C(=O)O)C1
InChIInChI=1S/C23H25ClN4O4/c1-12(2)31-22-18(24)10-16(11-25-22)20-27-21(32-28-20)14-5-7-19(13(3)8-14)26-17-6-4-15(9-17)23(29)30/h5,7-8,10-12,15,17,26H,4,6,9H2,1-3H3,(H,29,30)
InChIKeyUSRCXXOTOYTMBQ-UHFFFAOYSA-N
XLogP5.21
TPSA110.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.93
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

sodium;cis-(1R,3S)-3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid;hydride
CID 173464699
cis-(1R,3S)-3-[2-methyl-4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid
CID 67369354
3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid
CID 75989120
3-chloro-4-propan-2-yloxybenzoic acid;cis-ethyl (1S,3R)-3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylate;cis-ethyl (1S,3R)-3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]cyclopentane-1-carboxylate
CID 172949525
ethyl 3-[2-methyl-4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylate
CID 77274477
(1S,4R)-2-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-2-azabicyclo[2.2.1]heptan-3-one;cis-(1R,3S)-3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylanilino]cyclopentane-1-carboxylic acid
CID 158887999
1-[[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid
CID 24960574
3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylanilino]methyl]cyclopentane-1-carboxylic acid
CID 123708270
ethyl 1-[[6-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]piperidine-4-carboxylate
CID 58222435
cis-(1R,2S)-2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid
CID 53246676
2-[3-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-methylphenoxy]butanoic acid
CID 67288372
3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylic acid;ethyl 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylate
CID 161355480

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylanilino]cyclopentane-1-carboxylic acid?
The IUPAC name of 3-[4-[3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylanilino]cyclopentane-1-carboxylic acid (CID 75989767) is 3-[4-[3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylanilino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[4-[3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylanilino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[4-[3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylanilino]cyclopentane-1-carboxylic acid is Cc1cc(-c2nc(-c3cnc(OC(C)C)c(Cl)c3)no2)ccc1NC1CCC(C(=O)O)C1.
What is the InChIKey of 3-[4-[3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylanilino]cyclopentane-1-carboxylic acid?
The InChIKey is USRCXXOTOYTMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O4/c1-12(2)31-22-18(24)10-16(11-25-22)20-27-21(32-28-20)14-5-7-19(13(3)8-14)26-17-6-4-15(9-17)23(29)30/h5,7-8,10-12,15,17,26H,4,6,9H2,1-3H3,(H,29,30).
What are the key properties of 3-[4-[3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylanilino]cyclopentane-1-carboxylic acid?
3-[4-[3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylanilino]cyclopentane-1-carboxylic acid has a molecular weight of 456.93 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylanilino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 75989767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).