[(3S)-3-amino-2-oxo-1-pyridin-3-ylazepan-3-yl] 2,2,2-trifluoroacetate

C13H14F3N3O3 — CID 140628151

IUPAC[(3S)-3-amino-2-oxo-1-pyridin-3-ylazepan-3-yl] 2,2,2-trifluoroacetate
SMILESN[C@]1(OC(=O)C(F)(F)F)CCCCN(c2cccnc2)C1=O
InChIInChI=1S/C13H14F3N3O3/c14-13(15,16)11(21)22-12(17)5-1-2-7-19(10(12)20)9-4-3-6-18-8-9/h3-4,6,8H,1-2,5,7,17H2/t12-/m0/s1
InChIKeyLZSLSDHOPFFKNR-LBPRGKRZSA-N
MW317.27 g/mol
LogP1.36
Rot. Bonds2

About [(3S)-3-amino-2-oxo-1-pyridin-3-ylazepan-3-yl] 2,2,2-trifluoroacetate

[(3S)-3-amino-2-oxo-1-pyridin-3-ylazepan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 140628151) has the molecular formula C13H14F3N3O3 and a molecular weight of 317.27 g/mol. Its IUPAC name is [(3S)-3-amino-2-oxo-1-pyridin-3-ylazepan-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3S)-3-amino-2-oxo-1-pyridin-3-ylazepan-3-yl] 2,2,2-trifluoroacetate
PubChem CID140628151
Molecular FormulaC13H14F3N3O3
Molecular Weight317.27 g/mol
Exact Mass317.10
IUPAC Name[(3S)-3-amino-2-oxo-1-pyridin-3-ylazepan-3-yl] 2,2,2-trifluoroacetate
SMILESN[C@]1(OC(=O)C(F)(F)F)CCCCN(c2cccnc2)C1=O
InChIInChI=1S/C13H14F3N3O3/c14-13(15,16)11(21)22-12(17)5-1-2-7-19(10(12)20)9-4-3-6-18-8-9/h3-4,6,8H,1-2,5,7,17H2/t12-/m0/s1
InChIKeyLZSLSDHOPFFKNR-LBPRGKRZSA-N
XLogP1.36
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(S)-3-Amino-1-(pyridin-3-yl)azepan-2-one trifluoroacetate
CID 68292352
1-Pyridin-3-ylazepan-2-one;2,2,2-trifluoroacetic acid
CID 68292636
[(2S)-5-(5-amino-2-pyridinyl)-1-[4-(difluoromethylidene)piperidin-1-yl]-1-oxopentan-2-yl] carbamate
CID 70001270
[5-(5-Aminopyridin-2-yl)-1-[4-(difluoromethylidene)piperidin-1-yl]-1-oxopentan-2-yl] carbamate
CID 70001273
[2-Amino-1-oxo-1-(pyridin-4-ylamino)propan-2-yl] 2,2,2-trifluoroacetate
CID 90737610
2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-pyridin-3-ylpropanamide
CID 2780518
Ethyl oxo{[6-(trifluoromethyl)pyridin-3-yl]amino}acetate
CID 49652877
5-(aminomethyl)-N-[6-(trifluoromethyl)-3-pyridinyl]oxolane-2-carboxamide
CID 82817476
(2R)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-pyridin-3-ylpropanamide
CID 95240459
(2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-pyridin-3-ylpropanamide
CID 95240460
N-(6-fluoro-3-pyridinyl)-5-methyloxolane-2-carboxamide
CID 103789625
N-(6-fluoro-3-pyridinyl)oxolane-2-carboxamide
CID 103789914

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-amino-2-oxo-1-pyridin-3-ylazepan-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3S)-3-amino-2-oxo-1-pyridin-3-ylazepan-3-yl] 2,2,2-trifluoroacetate (CID 140628151) is [(3S)-3-amino-2-oxo-1-pyridin-3-ylazepan-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3S)-3-amino-2-oxo-1-pyridin-3-ylazepan-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3S)-3-amino-2-oxo-1-pyridin-3-ylazepan-3-yl] 2,2,2-trifluoroacetate is N[C@]1(OC(=O)C(F)(F)F)CCCCN(c2cccnc2)C1=O.
What is the InChIKey of [(3S)-3-amino-2-oxo-1-pyridin-3-ylazepan-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is LZSLSDHOPFFKNR-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H14F3N3O3/c14-13(15,16)11(21)22-12(17)5-1-2-7-19(10(12)20)9-4-3-6-18-8-9/h3-4,6,8H,1-2,5,7,17H2/t12-/m0/s1.
What are the key properties of [(3S)-3-amino-2-oxo-1-pyridin-3-ylazepan-3-yl] 2,2,2-trifluoroacetate?
[(3S)-3-amino-2-oxo-1-pyridin-3-ylazepan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 317.27 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-amino-2-oxo-1-pyridin-3-ylazepan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140628151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).