(2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[[2-oxo-3-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]hexanal

C20H20F3N3O6 — CID 126563820

IUPAC(2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[[2-oxo-3-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]hexanal
SMILESO=C[C@@H](Nc1ccc2c(C(F)(F)F)c(-c3ccc[nH]3)c(=O)[nH]c2c1)[C@H](O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C20H20F3N3O6/c21-20(22,23)16-10-4-3-9(25-13(7-27)17(30)18(31)14(29)8-28)6-12(10)26-19(32)15(16)11-2-1-5-24-11/h1-7,13-14,17-18,24-25,28-31H,8H2,(H,26,32)/t13-,14+,17+,18+/m1/s1
InChIKeyMUHQTRJHWPSPSC-BODMPHMZSA-N
MW455.39 g/mol
LogP0.60
Rot. Bonds8

About (2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[[2-oxo-3-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]hexanal

(2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[[2-oxo-3-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]hexanal (PubChem CID 126563820) has the molecular formula C20H20F3N3O6 and a molecular weight of 455.39 g/mol. Its IUPAC name is (2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[[2-oxo-3-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]hexanal.

Molecular Properties

Compound Name(2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[[2-oxo-3-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]hexanal
PubChem CID126563820
Molecular FormulaC20H20F3N3O6
Molecular Weight455.39 g/mol
Exact Mass455.13
IUPAC Name(2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[[2-oxo-3-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]hexanal
SMILESO=C[C@@H](Nc1ccc2c(C(F)(F)F)c(-c3ccc[nH]3)c(=O)[nH]c2c1)[C@H](O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C20H20F3N3O6/c21-20(22,23)16-10-4-3-9(25-13(7-27)17(30)18(31)14(29)8-28)6-12(10)26-19(32)15(16)11-2-1-5-24-11/h1-7,13-14,17-18,24-25,28-31H,8H2,(H,26,32)/t13-,14+,17+,18+/m1/s1
InChIKeyMUHQTRJHWPSPSC-BODMPHMZSA-N
XLogP0.60
TPSA158.67 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.39
LogP ≤ 50.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[[2-oxo-3-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]hexanal with MolForge

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Related Compounds

(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[[2-oxo-3-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]hexanal
CID 126563973
(2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[(4-methyl-2-oxo-3-thiophen-2-yl-1H-quinolin-7-yl)amino]hexanal
CID 126563812
(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-methyl-2-oxo-1H-quinolin-7-yl)amino]hexanal
CID 126563814
(2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[[2-oxo-4-[(Z)-prop-1-enyl]-1H-quinolin-7-yl]amino]hexanal
CID 126563858
(2S,3S,4R,5S)-2-[(3-acetyl-2-oxo-1H-quinolin-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal
CID 126563868
(2R,3R,4S,5R)-2-[(3,4-dimethyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal
CID 126563825
(2R,3R,4S,5R)-2-[deuterio-(2-oxo-4-prop-1-enyl-1H-quinolin-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal
CID 140877823
(2S,3S,4R,5S)-2-[(4-acetyl-3-methyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal
CID 126563863
(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-iodo-2-oxochromen-7-yl)amino]hexanal
CID 126563817
(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(2-oxo-3-pyridin-2-ylchromen-7-yl)amino]hexanal
CID 126563908
(2S,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanal
CID 89051975
(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[1-(2-hydroxyphenyl)ethylamino]hexanal
CID 25224466

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[[2-oxo-3-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]hexanal?
The IUPAC name of (2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[[2-oxo-3-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]hexanal (CID 126563820) is (2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[[2-oxo-3-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]hexanal.
What is the SMILES notation for (2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[[2-oxo-3-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]hexanal?
The canonical SMILES for (2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[[2-oxo-3-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]hexanal is O=C[C@@H](Nc1ccc2c(C(F)(F)F)c(-c3ccc[nH]3)c(=O)[nH]c2c1)[C@H](O)[C@@H](O)[C@@H](O)CO.
What is the InChIKey of (2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[[2-oxo-3-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]hexanal?
The InChIKey is MUHQTRJHWPSPSC-BODMPHMZSA-N. The full InChI is InChI=1S/C20H20F3N3O6/c21-20(22,23)16-10-4-3-9(25-13(7-27)17(30)18(31)14(29)8-28)6-12(10)26-19(32)15(16)11-2-1-5-24-11/h1-7,13-14,17-18,24-25,28-31H,8H2,(H,26,32)/t13-,14+,17+,18+/m1/s1.
What are the key properties of (2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[[2-oxo-3-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]hexanal?
(2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[[2-oxo-3-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]hexanal has a molecular weight of 455.39 g/mol, XLogP of 0.60, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[[2-oxo-3-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]hexanal is sourced from PubChem (CID 126563820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).