[(2S)-7-carbamoyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid

C19H16F5N3O4 — CID 134363709

IUPAC[(2S)-7-carbamoyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid
SMILESNC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)O[C@H](CN(CC(F)(F)F)C(=O)O)CC2
InChIInChI=1S/C19H16F5N3O4/c20-9-1-3-11(14(21)5-9)13-6-15(16(25)28)26-17-12(13)4-2-10(31-17)7-27(18(29)30)8-19(22,23)24/h1,3,5-6,10H,2,4,7-8H2,(H2,25,28)(H,29,30)/t10-/m0/s1
InChIKeyKTOMMLKLDCFHHV-JTQLQIEISA-N
MW445.34 g/mol
LogP3.36
Rot. Bonds5

About [(2S)-7-carbamoyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid

[(2S)-7-carbamoyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid (PubChem CID 134363709) has the molecular formula C19H16F5N3O4 and a molecular weight of 445.34 g/mol. Its IUPAC name is [(2S)-7-carbamoyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid.

Molecular Properties

Compound Name[(2S)-7-carbamoyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid
PubChem CID134363709
Molecular FormulaC19H16F5N3O4
Molecular Weight445.34 g/mol
Exact Mass445.11
IUPAC Name[(2S)-7-carbamoyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid
SMILESNC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)O[C@H](CN(CC(F)(F)F)C(=O)O)CC2
InChIInChI=1S/C19H16F5N3O4/c20-9-1-3-11(14(21)5-9)13-6-15(16(25)28)26-17-12(13)4-2-10(31-17)7-27(18(29)30)8-19(22,23)24/h1,3,5-6,10H,2,4,7-8H2,(H2,25,28)(H,29,30)/t10-/m0/s1
InChIKeyKTOMMLKLDCFHHV-JTQLQIEISA-N
XLogP3.36
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.34
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-7-carbamoyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid?
The IUPAC name of [(2S)-7-carbamoyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid (CID 134363709) is [(2S)-7-carbamoyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid.
What is the SMILES notation for [(2S)-7-carbamoyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid?
The canonical SMILES for [(2S)-7-carbamoyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid is NC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)O[C@H](CN(CC(F)(F)F)C(=O)O)CC2.
What is the InChIKey of [(2S)-7-carbamoyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid?
The InChIKey is KTOMMLKLDCFHHV-JTQLQIEISA-N. The full InChI is InChI=1S/C19H16F5N3O4/c20-9-1-3-11(14(21)5-9)13-6-15(16(25)28)26-17-12(13)4-2-10(31-17)7-27(18(29)30)8-19(22,23)24/h1,3,5-6,10H,2,4,7-8H2,(H2,25,28)(H,29,30)/t10-/m0/s1.
What are the key properties of [(2S)-7-carbamoyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid?
[(2S)-7-carbamoyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid has a molecular weight of 445.34 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-7-carbamoyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid is sourced from PubChem (CID 134363709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).