2-chloro-4-[3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrrolidin-1-yl]benzonitrile

C19H20ClN3O — CID 143882169

IUPAC2-chloro-4-[3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrrolidin-1-yl]benzonitrile
SMILESCC(C)(O)c1ccc(C2CCN(c3ccc(C#N)c(Cl)c3)C2)cn1
InChIInChI=1S/C19H20ClN3O/c1-19(2,24)18-6-4-14(11-22-18)15-7-8-23(12-15)16-5-3-13(10-21)17(20)9-16/h3-6,9,11,15,24H,7-8,12H2,1-2H3
InChIKeyYQZUMLVDJMAIFF-UHFFFAOYSA-N
MW341.84 g/mol
LogP3.83
Rot. Bonds3

About 2-chloro-4-[3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrrolidin-1-yl]benzonitrile

2-chloro-4-[3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrrolidin-1-yl]benzonitrile (PubChem CID 143882169) has the molecular formula C19H20ClN3O and a molecular weight of 341.84 g/mol. Its IUPAC name is 2-chloro-4-[3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrrolidin-1-yl]benzonitrile
PubChem CID143882169
Molecular FormulaC19H20ClN3O
Molecular Weight341.84 g/mol
Exact Mass341.13
IUPAC Name2-chloro-4-[3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrrolidin-1-yl]benzonitrile
SMILESCC(C)(O)c1ccc(C2CCN(c3ccc(C#N)c(Cl)c3)C2)cn1
InChIInChI=1S/C19H20ClN3O/c1-19(2,24)18-6-4-14(11-22-18)15-7-8-23(12-15)16-5-3-13(10-21)17(20)9-16/h3-6,9,11,15,24H,7-8,12H2,1-2H3
InChIKeyYQZUMLVDJMAIFF-UHFFFAOYSA-N
XLogP3.83
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(6-bromo-3-pyridinyl)pyrrolidin-1-yl]-2-chlorobenzonitrile;methanol
CID 143882219
5-[1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl]-N-cyclopropylpyridine-2-carboxamide
CID 143882187
2-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 62945565
2-chloro-4-(3-ethylpyrrolidin-1-yl)benzonitrile
CID 112698427
2-chloro-4-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile
CID 63511005
2-methyl-4-(3-phenylpyrrolidin-1-yl)benzonitrile
CID 81282496
2-chloro-4-[(3S)-3-(6-propan-2-yl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]benzonitrile
CID 176984888
4-[(3S)-3-azidopyrrolidin-1-yl]-2-chlorobenzonitrile
CID 70960757
1-(3-chloro-4-cyanophenyl)piperidine-3-carboxylic acid
CID 62944659
methyl 6-[[1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyridine-3-carboxylate
CID 143882054
1-[1-(3-chloro-4-cyanophenyl)piperidine-4-carbonyl]piperidine-4-carboxamide
CID 133297208
1-(3-chloro-4-cyanophenyl)-N,N-dimethylpiperidine-3-carboxamide
CID 133304205

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrrolidin-1-yl]benzonitrile (CID 143882169) is 2-chloro-4-[3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrrolidin-1-yl]benzonitrile is CC(C)(O)c1ccc(C2CCN(c3ccc(C#N)c(Cl)c3)C2)cn1.
What is the InChIKey of 2-chloro-4-[3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrrolidin-1-yl]benzonitrile?
The InChIKey is YQZUMLVDJMAIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O/c1-19(2,24)18-6-4-14(11-22-18)15-7-8-23(12-15)16-5-3-13(10-21)17(20)9-16/h3-6,9,11,15,24H,7-8,12H2,1-2H3.
What are the key properties of 2-chloro-4-[3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrrolidin-1-yl]benzonitrile?
2-chloro-4-[3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrrolidin-1-yl]benzonitrile has a molecular weight of 341.84 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 143882169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).