2-pyridin-3-yl-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone

C27H32BN3O3 — CID 152821357

IUPAC2-pyridin-3-yl-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone
SMILESCC1(C)OB(c2ccc(C3=CN=C([C@@H]4CCCN4C(=O)Cc4cccnc4)C3)cc2)OC1(C)C
InChIInChI=1S/C27H32BN3O3/c1-26(2)27(3,4)34-28(33-26)22-11-9-20(10-12-22)21-16-23(30-18-21)24-8-6-14-31(24)25(32)15-19-7-5-13-29-17-19/h5,7,9-13,17-18,24H,6,8,14-16H2,1-4H3/t24-/m0/s1
InChIKeySTWIOLOSRDAZNM-DEOSSOPVSA-N
MW457.38 g/mol
LogP3.80
Rot. Bonds5

About 2-pyridin-3-yl-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone

2-pyridin-3-yl-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 152821357) has the molecular formula C27H32BN3O3 and a molecular weight of 457.38 g/mol. Its IUPAC name is 2-pyridin-3-yl-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-pyridin-3-yl-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID152821357
Molecular FormulaC27H32BN3O3
Molecular Weight457.38 g/mol
Exact Mass457.25
IUPAC Name2-pyridin-3-yl-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone
SMILESCC1(C)OB(c2ccc(C3=CN=C([C@@H]4CCCN4C(=O)Cc4cccnc4)C3)cc2)OC1(C)C
InChIInChI=1S/C27H32BN3O3/c1-26(2)27(3,4)34-28(33-26)22-11-9-20(10-12-22)21-16-23(30-18-21)24-8-6-14-31(24)25(32)15-19-7-5-13-29-17-19/h5,7,9-13,17-18,24H,6,8,14-16H2,1-4H3/t24-/m0/s1
InChIKeySTWIOLOSRDAZNM-DEOSSOPVSA-N
XLogP3.80
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-pyridin-3-yl-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

2-pyridin-3-yl-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 59166503
methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 140809124
methyl N-[2-oxo-1-(oxolan-3-yl)-2-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
CID 140809241
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone
CID 91770568
tert-butyl (2S,5S)-2-methyl-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 153171383
2-[(2R)-1-(2-pyridin-3-ylacetyl)pyrrolidin-2-yl]-1,3-thiazole-5-carboxamide
CID 125024121
2-amino-1-[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 123265872
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone
CID 79030214
1-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone
CID 71928959
benzyl (2S)-2-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67681665
1-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-pyridin-3-ylethanone
CID 110135347
benzyl 2-(7-bromo-3-chloro-4-oxo-1H-quinolin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[6-[3-chloro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane
CID 159114867

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-yl-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-pyridin-3-yl-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone (CID 152821357) is 2-pyridin-3-yl-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-pyridin-3-yl-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-pyridin-3-yl-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone is CC1(C)OB(c2ccc(C3=CN=C([C@@H]4CCCN4C(=O)Cc4cccnc4)C3)cc2)OC1(C)C.
What is the InChIKey of 2-pyridin-3-yl-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is STWIOLOSRDAZNM-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H32BN3O3/c1-26(2)27(3,4)34-28(33-26)22-11-9-20(10-12-22)21-16-23(30-18-21)24-8-6-14-31(24)25(32)15-19-7-5-13-29-17-19/h5,7,9-13,17-18,24H,6,8,14-16H2,1-4H3/t24-/m0/s1.
What are the key properties of 2-pyridin-3-yl-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone?
2-pyridin-3-yl-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 457.38 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-3-yl-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 152821357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).