1-[(2S)-5-(2,4-difluorophenyl)-2-(fluoromethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethenamine

C17H15F3N2O — CID 134396261

IUPAC1-[(2S)-5-(2,4-difluorophenyl)-2-(fluoromethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethenamine
SMILESC=C(N)c1cc(-c2ccc(F)cc2F)c2c(n1)O[C@H](CF)CC2
InChIInChI=1S/C17H15F3N2O/c1-9(21)16-7-14(12-4-2-10(19)6-15(12)20)13-5-3-11(8-18)23-17(13)22-16/h2,4,6-7,11H,1,3,5,8,21H2/t11-/m0/s1
InChIKeyLCEXAVPDDBTSMG-NSHDSACASA-N
MW320.31 g/mol
LogP3.62
Rot. Bonds3

About 1-[(2S)-5-(2,4-difluorophenyl)-2-(fluoromethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethenamine

1-[(2S)-5-(2,4-difluorophenyl)-2-(fluoromethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethenamine (PubChem CID 134396261) has the molecular formula C17H15F3N2O and a molecular weight of 320.31 g/mol. Its IUPAC name is 1-[(2S)-5-(2,4-difluorophenyl)-2-(fluoromethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethenamine.

Molecular Properties

Compound Name1-[(2S)-5-(2,4-difluorophenyl)-2-(fluoromethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethenamine
PubChem CID134396261
Molecular FormulaC17H15F3N2O
Molecular Weight320.31 g/mol
Exact Mass320.11
IUPAC Name1-[(2S)-5-(2,4-difluorophenyl)-2-(fluoromethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethenamine
SMILESC=C(N)c1cc(-c2ccc(F)cc2F)c2c(n1)O[C@H](CF)CC2
InChIInChI=1S/C17H15F3N2O/c1-9(21)16-7-14(12-4-2-10(19)6-15(12)20)13-5-3-11(8-18)23-17(13)22-16/h2,4,6-7,11H,1,3,5,8,21H2/t11-/m0/s1
InChIKeyLCEXAVPDDBTSMG-NSHDSACASA-N
XLogP3.62
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-5-(2,4-difluorophenyl)-2-(fluoromethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethenamine?
The IUPAC name of 1-[(2S)-5-(2,4-difluorophenyl)-2-(fluoromethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethenamine (CID 134396261) is 1-[(2S)-5-(2,4-difluorophenyl)-2-(fluoromethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethenamine.
What is the SMILES notation for 1-[(2S)-5-(2,4-difluorophenyl)-2-(fluoromethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethenamine?
The canonical SMILES for 1-[(2S)-5-(2,4-difluorophenyl)-2-(fluoromethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethenamine is C=C(N)c1cc(-c2ccc(F)cc2F)c2c(n1)O[C@H](CF)CC2.
What is the InChIKey of 1-[(2S)-5-(2,4-difluorophenyl)-2-(fluoromethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethenamine?
The InChIKey is LCEXAVPDDBTSMG-NSHDSACASA-N. The full InChI is InChI=1S/C17H15F3N2O/c1-9(21)16-7-14(12-4-2-10(19)6-15(12)20)13-5-3-11(8-18)23-17(13)22-16/h2,4,6-7,11H,1,3,5,8,21H2/t11-/m0/s1.
What are the key properties of 1-[(2S)-5-(2,4-difluorophenyl)-2-(fluoromethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethenamine?
1-[(2S)-5-(2,4-difluorophenyl)-2-(fluoromethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethenamine has a molecular weight of 320.31 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-5-(2,4-difluorophenyl)-2-(fluoromethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]ethenamine is sourced from PubChem (CID 134396261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).