(2S)-5-(2,4-difluorophenyl)-2-[(2,2,2-trifluoroethylamino)methyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxamide

C18H16F5N3O2 — CID 134363877

IUPAC(2S)-5-(2,4-difluorophenyl)-2-[(2,2,2-trifluoroethylamino)methyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxamide
SMILESNC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)O[C@H](CNCC(F)(F)F)CC2
InChIInChI=1S/C18H16F5N3O2/c19-9-1-3-11(14(20)5-9)13-6-15(16(24)27)26-17-12(13)4-2-10(28-17)7-25-8-18(21,22)23/h1,3,5-6,10,25H,2,4,7-8H2,(H2,24,27)/t10-/m0/s1
InChIKeyVVDSHXJUPSHXHV-JTQLQIEISA-N
MW401.34 g/mol
LogP2.97
Rot. Bonds5

About (2S)-5-(2,4-difluorophenyl)-2-[(2,2,2-trifluoroethylamino)methyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxamide

(2S)-5-(2,4-difluorophenyl)-2-[(2,2,2-trifluoroethylamino)methyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxamide (PubChem CID 134363877) has the molecular formula C18H16F5N3O2 and a molecular weight of 401.34 g/mol. Its IUPAC name is (2S)-5-(2,4-difluorophenyl)-2-[(2,2,2-trifluoroethylamino)methyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxamide.

Molecular Properties

Compound Name(2S)-5-(2,4-difluorophenyl)-2-[(2,2,2-trifluoroethylamino)methyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxamide
PubChem CID134363877
Molecular FormulaC18H16F5N3O2
Molecular Weight401.34 g/mol
Exact Mass401.12
IUPAC Name(2S)-5-(2,4-difluorophenyl)-2-[(2,2,2-trifluoroethylamino)methyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxamide
SMILESNC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)O[C@H](CNCC(F)(F)F)CC2
InChIInChI=1S/C18H16F5N3O2/c19-9-1-3-11(14(20)5-9)13-6-15(16(24)27)26-17-12(13)4-2-10(28-17)7-25-8-18(21,22)23/h1,3,5-6,10,25H,2,4,7-8H2,(H2,24,27)/t10-/m0/s1
InChIKeyVVDSHXJUPSHXHV-JTQLQIEISA-N
XLogP2.97
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(2,4-difluorophenyl)-2-[(2,2,2-trifluoroethylamino)methyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxamide?
The IUPAC name of (2S)-5-(2,4-difluorophenyl)-2-[(2,2,2-trifluoroethylamino)methyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxamide (CID 134363877) is (2S)-5-(2,4-difluorophenyl)-2-[(2,2,2-trifluoroethylamino)methyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxamide.
What is the SMILES notation for (2S)-5-(2,4-difluorophenyl)-2-[(2,2,2-trifluoroethylamino)methyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxamide?
The canonical SMILES for (2S)-5-(2,4-difluorophenyl)-2-[(2,2,2-trifluoroethylamino)methyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxamide is NC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)O[C@H](CNCC(F)(F)F)CC2.
What is the InChIKey of (2S)-5-(2,4-difluorophenyl)-2-[(2,2,2-trifluoroethylamino)methyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxamide?
The InChIKey is VVDSHXJUPSHXHV-JTQLQIEISA-N. The full InChI is InChI=1S/C18H16F5N3O2/c19-9-1-3-11(14(20)5-9)13-6-15(16(24)27)26-17-12(13)4-2-10(28-17)7-25-8-18(21,22)23/h1,3,5-6,10,25H,2,4,7-8H2,(H2,24,27)/t10-/m0/s1.
What are the key properties of (2S)-5-(2,4-difluorophenyl)-2-[(2,2,2-trifluoroethylamino)methyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxamide?
(2S)-5-(2,4-difluorophenyl)-2-[(2,2,2-trifluoroethylamino)methyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxamide has a molecular weight of 401.34 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(2,4-difluorophenyl)-2-[(2,2,2-trifluoroethylamino)methyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxamide is sourced from PubChem (CID 134363877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).