N-[(3S)-1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]-2,2-difluoroacetamide

C11H12BrF2N3O — CID 66673305

IUPACN-[(3S)-1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]-2,2-difluoroacetamide
SMILESO=C(N[C@H]1CCN(c2ccc(Br)cn2)C1)C(F)F
InChIInChI=1S/C11H12BrF2N3O/c12-7-1-2-9(15-5-7)17-4-3-8(6-17)16-11(18)10(13)14/h1-2,5,8,10H,3-4,6H2,(H,16,18)/t8-/m0/s1
InChIKeyQFQARKJDBBAPJI-QMMMGPOBSA-N
MW320.14 g/mol
LogP1.80
Rot. Bonds3

About N-[(3S)-1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]-2,2-difluoroacetamide

N-[(3S)-1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]-2,2-difluoroacetamide (PubChem CID 66673305) has the molecular formula C11H12BrF2N3O and a molecular weight of 320.14 g/mol. Its IUPAC name is N-[(3S)-1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-[(3S)-1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]-2,2-difluoroacetamide
PubChem CID66673305
Molecular FormulaC11H12BrF2N3O
Molecular Weight320.14 g/mol
Exact Mass319.01
IUPAC NameN-[(3S)-1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]-2,2-difluoroacetamide
SMILESO=C(N[C@H]1CCN(c2ccc(Br)cn2)C1)C(F)F
InChIInChI=1S/C11H12BrF2N3O/c12-7-1-2-9(15-5-7)17-4-3-8(6-17)16-11(18)10(13)14/h1-2,5,8,10H,3-4,6H2,(H,16,18)/t8-/m0/s1
InChIKeyQFQARKJDBBAPJI-QMMMGPOBSA-N
XLogP1.80
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.14
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]-2,2-difluoroacetamide?
The IUPAC name of N-[(3S)-1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]-2,2-difluoroacetamide (CID 66673305) is N-[(3S)-1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]-2,2-difluoroacetamide.
What is the SMILES notation for N-[(3S)-1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]-2,2-difluoroacetamide?
The canonical SMILES for N-[(3S)-1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]-2,2-difluoroacetamide is O=C(N[C@H]1CCN(c2ccc(Br)cn2)C1)C(F)F.
What is the InChIKey of N-[(3S)-1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]-2,2-difluoroacetamide?
The InChIKey is QFQARKJDBBAPJI-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12BrF2N3O/c12-7-1-2-9(15-5-7)17-4-3-8(6-17)16-11(18)10(13)14/h1-2,5,8,10H,3-4,6H2,(H,16,18)/t8-/m0/s1.
What are the key properties of N-[(3S)-1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]-2,2-difluoroacetamide?
N-[(3S)-1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]-2,2-difluoroacetamide has a molecular weight of 320.14 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]-2,2-difluoroacetamide is sourced from PubChem (CID 66673305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).