5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide

C16H15BrClN3O2 — CID 166681383

IUPAC5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide
SMILESNC(=O)c1cc(Br)ccc1N1CC[C@H](Oc2ncccc2Cl)C1
InChIInChI=1S/C16H15BrClN3O2/c17-10-3-4-14(12(8-10)15(19)22)21-7-5-11(9-21)23-16-13(18)2-1-6-20-16/h1-4,6,8,11H,5,7,9H2,(H2,19,22)/t11-/m0/s1
InChIKeyNJWTUNNCBFDIGB-NSHDSACASA-N
MW396.67 g/mol
LogP3.25
Rot. Bonds4

About 5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide

5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide (PubChem CID 166681383) has the molecular formula C16H15BrClN3O2 and a molecular weight of 396.67 g/mol. Its IUPAC name is 5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide.

Molecular Properties

Compound Name5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide
PubChem CID166681383
Molecular FormulaC16H15BrClN3O2
Molecular Weight396.67 g/mol
Exact Mass395.00
IUPAC Name5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide
SMILESNC(=O)c1cc(Br)ccc1N1CC[C@H](Oc2ncccc2Cl)C1
InChIInChI=1S/C16H15BrClN3O2/c17-10-3-4-14(12(8-10)15(19)22)21-7-5-11(9-21)23-16-13(18)2-1-6-20-16/h1-4,6,8,11H,5,7,9H2,(H2,19,22)/t11-/m0/s1
InChIKeyNJWTUNNCBFDIGB-NSHDSACASA-N
XLogP3.25
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.67
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide?
The IUPAC name of 5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide (CID 166681383) is 5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide.
What is the SMILES notation for 5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide?
The canonical SMILES for 5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide is NC(=O)c1cc(Br)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.
What is the InChIKey of 5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide?
The InChIKey is NJWTUNNCBFDIGB-NSHDSACASA-N. The full InChI is InChI=1S/C16H15BrClN3O2/c17-10-3-4-14(12(8-10)15(19)22)21-7-5-11(9-21)23-16-13(18)2-1-6-20-16/h1-4,6,8,11H,5,7,9H2,(H2,19,22)/t11-/m0/s1.
What are the key properties of 5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide?
5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide has a molecular weight of 396.67 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 166681383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).