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

C19H21ClFN3O2 — CID 140648525

IUPAC(3S)-3-[4-[(3R)-1-(2-chloro-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanamide
SMILESC[C@@H](CC(N)=O)c1ccc(O[C@@H]2CCN(c3ccnc(Cl)c3F)C2)cc1
InChIInChI=1S/C19H21ClFN3O2/c1-12(10-17(22)25)13-2-4-14(5-3-13)26-15-7-9-24(11-15)16-6-8-23-19(20)18(16)21/h2-6,8,12,15H,7,9-11H2,1H3,(H2,22,25)/t12-,15+/m0/s1
InChIKeyZHOYIZMTHROXBT-SWLSCSKDSA-N
MW377.85 g/mol
LogP3.51
Rot. Bonds6

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

(3S)-3-[4-[(3R)-1-(2-chloro-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanamide (PubChem CID 140648525) has the molecular formula C19H21ClFN3O2 and a molecular weight of 377.85 g/mol. Its IUPAC name is (3S)-3-[4-[(3R)-1-(2-chloro-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanamide.

Molecular Properties

Compound Name(3S)-3-[4-[(3R)-1-(2-chloro-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanamide
PubChem CID140648525
Molecular FormulaC19H21ClFN3O2
Molecular Weight377.85 g/mol
Exact Mass377.13
IUPAC Name(3S)-3-[4-[(3R)-1-(2-chloro-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanamide
SMILESC[C@@H](CC(N)=O)c1ccc(O[C@@H]2CCN(c3ccnc(Cl)c3F)C2)cc1
InChIInChI=1S/C19H21ClFN3O2/c1-12(10-17(22)25)13-2-4-14(5-3-13)26-15-7-9-24(11-15)16-6-8-23-19(20)18(16)21/h2-6,8,12,15H,7,9-11H2,1H3,(H2,22,25)/t12-,15+/m0/s1
InChIKeyZHOYIZMTHROXBT-SWLSCSKDSA-N
XLogP3.51
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-[4-[1-(2-chloro-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 90301768
(3S)-3-[4-[(3R)-1-(2-cyclobutyloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanamide
CID 140648530
(4R)-4-[4-[(3R)-1-[3-fluoro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158351597
(4R)-4-[4-[(3R)-1-[3-chloro-2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158505412
N-[(1S)-1-[4-[(3R)-1-(2-ethoxy-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668967
(4R)-4-[4-[(3R)-1-[3-chloro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 157461994
N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-(2-hydroxypropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668956
N-[(1S)-1-[4-[(3R)-1-[2-(diethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668983
(4R)-4-[4-[(3R)-1-[2-(2-hydroxy-2-methylpropoxy)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 148951835
N-[(1S)-1-[4-[(3R)-1-[2-(3,3-difluoroazetidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668676
N-[(1S)-1-[4-[(3R)-1-[2-[2,2-difluoroethyl(methyl)amino]-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668679
N-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide
CID 91668873

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(3R)-1-(2-chloro-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanamide?
The IUPAC name of (3S)-3-[4-[(3R)-1-(2-chloro-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanamide (CID 140648525) is (3S)-3-[4-[(3R)-1-(2-chloro-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanamide.
What is the SMILES notation for (3S)-3-[4-[(3R)-1-(2-chloro-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanamide?
The canonical SMILES for (3S)-3-[4-[(3R)-1-(2-chloro-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanamide is C[C@@H](CC(N)=O)c1ccc(O[C@@H]2CCN(c3ccnc(Cl)c3F)C2)cc1.
What is the InChIKey of (3S)-3-[4-[(3R)-1-(2-chloro-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanamide?
The InChIKey is ZHOYIZMTHROXBT-SWLSCSKDSA-N. The full InChI is InChI=1S/C19H21ClFN3O2/c1-12(10-17(22)25)13-2-4-14(5-3-13)26-15-7-9-24(11-15)16-6-8-23-19(20)18(16)21/h2-6,8,12,15H,7,9-11H2,1H3,(H2,22,25)/t12-,15+/m0/s1.
What are the key properties of (3S)-3-[4-[(3R)-1-(2-chloro-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanamide?
(3S)-3-[4-[(3R)-1-(2-chloro-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanamide has a molecular weight of 377.85 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(3R)-1-(2-chloro-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanamide is sourced from PubChem (CID 140648525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).