(2R,3S)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-6,6,6-trifluoro-2-hydroxyhexanoic acid

C19H23F3N2O4 — CID 130192784

IUPAC(2R,3S)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-6,6,6-trifluoro-2-hydroxyhexanoic acid
SMILESN[C@@H](CCC(F)(F)F)[C@](O)(Cc1nccc2oc(CCC3CC3)cc12)C(=O)O
InChIInChI=1S/C19H23F3N2O4/c20-19(21,22)7-5-16(23)18(27,17(25)26)10-14-13-9-12(4-3-11-1-2-11)28-15(13)6-8-24-14/h6,8-9,11,16,27H,1-5,7,10,23H2,(H,25,26)/t16-,18+/m0/s1
InChIKeyITNZADUFFYCMQI-FUHWJXTLSA-N
MW400.40 g/mol
LogP3.20
Rot. Bonds9

About (2R,3S)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-6,6,6-trifluoro-2-hydroxyhexanoic acid

(2R,3S)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-6,6,6-trifluoro-2-hydroxyhexanoic acid (PubChem CID 130192784) has the molecular formula C19H23F3N2O4 and a molecular weight of 400.40 g/mol. Its IUPAC name is (2R,3S)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-6,6,6-trifluoro-2-hydroxyhexanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-6,6,6-trifluoro-2-hydroxyhexanoic acid
PubChem CID130192784
Molecular FormulaC19H23F3N2O4
Molecular Weight400.40 g/mol
Exact Mass400.16
IUPAC Name(2R,3S)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-6,6,6-trifluoro-2-hydroxyhexanoic acid
SMILESN[C@@H](CCC(F)(F)F)[C@](O)(Cc1nccc2oc(CCC3CC3)cc12)C(=O)O
InChIInChI=1S/C19H23F3N2O4/c20-19(21,22)7-5-16(23)18(27,17(25)26)10-14-13-9-12(4-3-11-1-2-11)28-15(13)6-8-24-14/h6,8-9,11,16,27H,1-5,7,10,23H2,(H,25,26)/t16-,18+/m0/s1
InChIKeyITNZADUFFYCMQI-FUHWJXTLSA-N
XLogP3.20
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3S)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-6,6,6-trifluoro-2-hydroxyhexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-6,6,6-trifluoro-2-hydroxyhexanoic acid?
The IUPAC name of (2R,3S)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-6,6,6-trifluoro-2-hydroxyhexanoic acid (CID 130192784) is (2R,3S)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-6,6,6-trifluoro-2-hydroxyhexanoic acid.
What is the SMILES notation for (2R,3S)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-6,6,6-trifluoro-2-hydroxyhexanoic acid?
The canonical SMILES for (2R,3S)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-6,6,6-trifluoro-2-hydroxyhexanoic acid is N[C@@H](CCC(F)(F)F)[C@](O)(Cc1nccc2oc(CCC3CC3)cc12)C(=O)O.
What is the InChIKey of (2R,3S)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-6,6,6-trifluoro-2-hydroxyhexanoic acid?
The InChIKey is ITNZADUFFYCMQI-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H23F3N2O4/c20-19(21,22)7-5-16(23)18(27,17(25)26)10-14-13-9-12(4-3-11-1-2-11)28-15(13)6-8-24-14/h6,8-9,11,16,27H,1-5,7,10,23H2,(H,25,26)/t16-,18+/m0/s1.
What are the key properties of (2R,3S)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-6,6,6-trifluoro-2-hydroxyhexanoic acid?
(2R,3S)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-6,6,6-trifluoro-2-hydroxyhexanoic acid has a molecular weight of 400.40 g/mol, XLogP of 3.20, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-6,6,6-trifluoro-2-hydroxyhexanoic acid is sourced from PubChem (CID 130192784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).