5-bromo-2-[(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide

C16H16BrN3O2 — CID 166681370

IUPAC5-bromo-2-[(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide
SMILESNC(=O)c1cc(Br)ccc1N1CC[C@H](Oc2ccccn2)C1
InChIInChI=1S/C16H16BrN3O2/c17-11-4-5-14(13(9-11)16(18)21)20-8-6-12(10-20)22-15-3-1-2-7-19-15/h1-5,7,9,12H,6,8,10H2,(H2,18,21)/t12-/m0/s1
InChIKeyVFAFOPFTHZADHX-LBPRGKRZSA-N
MW362.23 g/mol
LogP2.60
Rot. Bonds4

About 5-bromo-2-[(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide

5-bromo-2-[(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide (PubChem CID 166681370) has the molecular formula C16H16BrN3O2 and a molecular weight of 362.23 g/mol. Its IUPAC name is 5-bromo-2-[(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide.

Molecular Properties

Compound Name5-bromo-2-[(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide
PubChem CID166681370
Molecular FormulaC16H16BrN3O2
Molecular Weight362.23 g/mol
Exact Mass361.04
IUPAC Name5-bromo-2-[(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide
SMILESNC(=O)c1cc(Br)ccc1N1CC[C@H](Oc2ccccn2)C1
InChIInChI=1S/C16H16BrN3O2/c17-11-4-5-14(13(9-11)16(18)21)20-8-6-12(10-20)22-15-3-1-2-7-19-15/h1-5,7,9,12H,6,8,10H2,(H2,18,21)/t12-/m0/s1
InChIKeyVFAFOPFTHZADHX-LBPRGKRZSA-N
XLogP2.60
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 52.60
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-pyridin-2-yloxypyrrolidin-1-yl]benzamide?
The IUPAC name of 5-bromo-2-[(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide (CID 166681370) is 5-bromo-2-[(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide.
What is the SMILES notation for 5-bromo-2-[(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide?
The canonical SMILES for 5-bromo-2-[(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide is NC(=O)c1cc(Br)ccc1N1CC[C@H](Oc2ccccn2)C1.
What is the InChIKey of 5-bromo-2-[(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide?
The InChIKey is VFAFOPFTHZADHX-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16BrN3O2/c17-11-4-5-14(13(9-11)16(18)21)20-8-6-12(10-20)22-15-3-1-2-7-19-15/h1-5,7,9,12H,6,8,10H2,(H2,18,21)/t12-/m0/s1.
What are the key properties of 5-bromo-2-[(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide?
5-bromo-2-[(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide has a molecular weight of 362.23 g/mol, XLogP of 2.60, 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-pyridin-2-yloxypyrrolidin-1-yl]benzamide is sourced from PubChem (CID 166681370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).