(3S)-3-[4-[(3R)-1-(2-cyclobutyloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanamide

C23H29N3O3 — CID 140648530

IUPAC(3S)-3-[4-[(3R)-1-(2-cyclobutyloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanamide
SMILESC[C@@H](CC(N)=O)c1ccc(O[C@@H]2CCN(c3ccnc(OC4CCC4)c3)C2)cc1
InChIInChI=1S/C23H29N3O3/c1-16(13-22(24)27)17-5-7-20(8-6-17)28-21-10-12-26(15-21)18-9-11-25-23(14-18)29-19-3-2-4-19/h5-9,11,14,16,19,21H,2-4,10,12-13,15H2,1H3,(H2,24,27)/t16-,21+/m0/s1
InChIKeyGCJVODRDHMBABS-HRAATJIYSA-N
MW395.50 g/mol
LogP3.65
Rot. Bonds8

About (3S)-3-[4-[(3R)-1-(2-cyclobutyloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanamide

(3S)-3-[4-[(3R)-1-(2-cyclobutyloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanamide (PubChem CID 140648530) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is (3S)-3-[4-[(3R)-1-(2-cyclobutyloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanamide.

Molecular Properties

Compound Name(3S)-3-[4-[(3R)-1-(2-cyclobutyloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanamide
PubChem CID140648530
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name(3S)-3-[4-[(3R)-1-(2-cyclobutyloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanamide
SMILESC[C@@H](CC(N)=O)c1ccc(O[C@@H]2CCN(c3ccnc(OC4CCC4)c3)C2)cc1
InChIInChI=1S/C23H29N3O3/c1-16(13-22(24)27)17-5-7-20(8-6-17)28-21-10-12-26(15-21)18-9-11-25-23(14-18)29-19-3-2-4-19/h5-9,11,14,16,19,21H,2-4,10,12-13,15H2,1H3,(H2,24,27)/t16-,21+/m0/s1
InChIKeyGCJVODRDHMBABS-HRAATJIYSA-N
XLogP3.65
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]-1-pyridin-4-ylbutan-1-one
CID 157110814
(5R)-1,1,1-trifluoro-5-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]hexan-3-one
CID 152913393
(3S)-3-[4-[(3R)-1-(2-chloro-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanamide
CID 140648525
N-[4-[(3R)-3-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanoyl]-2-pyridinyl]acetamide
CID 157053330
N-[(1S)-1-[4-[(3R)-1-[2-(cyclobutylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668903
(1S)-1-[4-[(3R)-1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethanamine
CID 90302116
N-[(1S)-1-[4-[(3R)-1-[2-(2-methylpropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668892
N-[(1S)-1-[4-[(3R)-1-[2-(2,3-dihydro-1H-inden-2-yloxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668902
N-[(1S)-1-[4-[(3R)-1-[2-[(3R)-oxolan-3-yl]oxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668899
(4R)-4-[4-[1-[3-(difluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158548981
(4R)-4-[4-[1-(6-methylsulfanyl-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 161006415
4-[4-[1-(4-cyclopentyloxyphenyl)azetidin-3-yl]oxyphenyl]pentan-2-one
CID 158241695

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(3R)-1-(2-cyclobutyloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanamide?
The IUPAC name of (3S)-3-[4-[(3R)-1-(2-cyclobutyloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanamide (CID 140648530) is (3S)-3-[4-[(3R)-1-(2-cyclobutyloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanamide.
What is the SMILES notation for (3S)-3-[4-[(3R)-1-(2-cyclobutyloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanamide?
The canonical SMILES for (3S)-3-[4-[(3R)-1-(2-cyclobutyloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanamide is C[C@@H](CC(N)=O)c1ccc(O[C@@H]2CCN(c3ccnc(OC4CCC4)c3)C2)cc1.
What is the InChIKey of (3S)-3-[4-[(3R)-1-(2-cyclobutyloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanamide?
The InChIKey is GCJVODRDHMBABS-HRAATJIYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-16(13-22(24)27)17-5-7-20(8-6-17)28-21-10-12-26(15-21)18-9-11-25-23(14-18)29-19-3-2-4-19/h5-9,11,14,16,19,21H,2-4,10,12-13,15H2,1H3,(H2,24,27)/t16-,21+/m0/s1.
What are the key properties of (3S)-3-[4-[(3R)-1-(2-cyclobutyloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanamide?
(3S)-3-[4-[(3R)-1-(2-cyclobutyloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanamide has a molecular weight of 395.50 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(3R)-1-(2-cyclobutyloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanamide is sourced from PubChem (CID 140648530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).