4-[3-(6-bromo-3-pyridinyl)pyrrolidin-1-yl]-2-chlorobenzonitrile;methanol

C17H17BrClN3O — CID 143882219

IUPAC4-[3-(6-bromo-3-pyridinyl)pyrrolidin-1-yl]-2-chlorobenzonitrile;methanol
SMILESCO.N#Cc1ccc(N2CCC(c3ccc(Br)nc3)C2)cc1Cl
InChIInChI=1S/C16H13BrClN3.CH4O/c17-16-4-2-12(9-20-16)13-5-6-21(10-13)14-3-1-11(8-19)15(18)7-14;1-2/h1-4,7,9,13H,5-6,10H2;2H,1H3
InChIKeyATKYABBZAAHIRC-UHFFFAOYSA-N
MW394.70 g/mol
LogP3.97
Rot. Bonds2

About 4-[3-(6-bromo-3-pyridinyl)pyrrolidin-1-yl]-2-chlorobenzonitrile;methanol

4-[3-(6-bromo-3-pyridinyl)pyrrolidin-1-yl]-2-chlorobenzonitrile;methanol (PubChem CID 143882219) has the molecular formula C17H17BrClN3O and a molecular weight of 394.70 g/mol. Its IUPAC name is 4-[3-(6-bromo-3-pyridinyl)pyrrolidin-1-yl]-2-chlorobenzonitrile;methanol.

Molecular Properties

Compound Name4-[3-(6-bromo-3-pyridinyl)pyrrolidin-1-yl]-2-chlorobenzonitrile;methanol
PubChem CID143882219
Molecular FormulaC17H17BrClN3O
Molecular Weight394.70 g/mol
Exact Mass393.02
IUPAC Name4-[3-(6-bromo-3-pyridinyl)pyrrolidin-1-yl]-2-chlorobenzonitrile;methanol
SMILESCO.N#Cc1ccc(N2CCC(c3ccc(Br)nc3)C2)cc1Cl
InChIInChI=1S/C16H13BrClN3.CH4O/c17-16-4-2-12(9-20-16)13-5-6-21(10-13)14-3-1-11(8-19)15(18)7-14;1-2/h1-4,7,9,13H,5-6,10H2;2H,1H3
InChIKeyATKYABBZAAHIRC-UHFFFAOYSA-N
XLogP3.97
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.70
LogP ≤ 53.97
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

2-chloro-4-[3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrrolidin-1-yl]benzonitrile
CID 143882169
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-(diethylamino)pyrrolidin-1-yl]benzonitrile
CID 63511005
2-chloro-4-(3-ethylpyrrolidin-1-yl)benzonitrile
CID 112698427
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
(3S)-1-(6-bromo-3-pyridinyl)pyrrolidin-3-ol
CID 95731179
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-bromo-3-pyridinyl)pyrrolidin-1-yl]-2-chlorobenzonitrile;methanol?
The IUPAC name of 4-[3-(6-bromo-3-pyridinyl)pyrrolidin-1-yl]-2-chlorobenzonitrile;methanol (CID 143882219) is 4-[3-(6-bromo-3-pyridinyl)pyrrolidin-1-yl]-2-chlorobenzonitrile;methanol.
What is the SMILES notation for 4-[3-(6-bromo-3-pyridinyl)pyrrolidin-1-yl]-2-chlorobenzonitrile;methanol?
The canonical SMILES for 4-[3-(6-bromo-3-pyridinyl)pyrrolidin-1-yl]-2-chlorobenzonitrile;methanol is CO.N#Cc1ccc(N2CCC(c3ccc(Br)nc3)C2)cc1Cl.
What is the InChIKey of 4-[3-(6-bromo-3-pyridinyl)pyrrolidin-1-yl]-2-chlorobenzonitrile;methanol?
The InChIKey is ATKYABBZAAHIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClN3.CH4O/c17-16-4-2-12(9-20-16)13-5-6-21(10-13)14-3-1-11(8-19)15(18)7-14;1-2/h1-4,7,9,13H,5-6,10H2;2H,1H3.
What are the key properties of 4-[3-(6-bromo-3-pyridinyl)pyrrolidin-1-yl]-2-chlorobenzonitrile;methanol?
4-[3-(6-bromo-3-pyridinyl)pyrrolidin-1-yl]-2-chlorobenzonitrile;methanol has a molecular weight of 394.70 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-bromo-3-pyridinyl)pyrrolidin-1-yl]-2-chlorobenzonitrile;methanol is sourced from PubChem (CID 143882219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).