2-[(2-amino-3-cyano-7,8-dihydroxy-5H-chromeno[2,3-b]pyridin-4-yl)amino]ethyl 2,2,2-trifluoroacetate

C17H13F3N4O5 — CID 91224184

IUPAC2-[(2-amino-3-cyano-7,8-dihydroxy-5H-chromeno[2,3-b]pyridin-4-yl)amino]ethyl 2,2,2-trifluoroacetate
SMILESN#Cc1c(N)nc2c(c1NCCOC(=O)C(F)(F)F)Cc1cc(O)c(O)cc1O2
InChIInChI=1S/C17H13F3N4O5/c18-17(19,20)16(27)28-2-1-23-13-8-3-7-4-10(25)11(26)5-12(7)29-15(8)24-14(22)9(13)6-21/h4-5,25-26H,1-3H2,(H3,22,23,24)
InChIKeyZVRHMHIVVCYTRS-UHFFFAOYSA-N
MW410.31 g/mol
LogP2.16
Rot. Bonds4

About 2-[(2-amino-3-cyano-7,8-dihydroxy-5H-chromeno[2,3-b]pyridin-4-yl)amino]ethyl 2,2,2-trifluoroacetate

2-[(2-amino-3-cyano-7,8-dihydroxy-5H-chromeno[2,3-b]pyridin-4-yl)amino]ethyl 2,2,2-trifluoroacetate (PubChem CID 91224184) has the molecular formula C17H13F3N4O5 and a molecular weight of 410.31 g/mol. Its IUPAC name is 2-[(2-amino-3-cyano-7,8-dihydroxy-5H-chromeno[2,3-b]pyridin-4-yl)amino]ethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[(2-amino-3-cyano-7,8-dihydroxy-5H-chromeno[2,3-b]pyridin-4-yl)amino]ethyl 2,2,2-trifluoroacetate
PubChem CID91224184
Molecular FormulaC17H13F3N4O5
Molecular Weight410.31 g/mol
Exact Mass410.08
IUPAC Name2-[(2-amino-3-cyano-7,8-dihydroxy-5H-chromeno[2,3-b]pyridin-4-yl)amino]ethyl 2,2,2-trifluoroacetate
SMILESN#Cc1c(N)nc2c(c1NCCOC(=O)C(F)(F)F)Cc1cc(O)c(O)cc1O2
InChIInChI=1S/C17H13F3N4O5/c18-17(19,20)16(27)28-2-1-23-13-8-3-7-4-10(25)11(26)5-12(7)29-15(8)24-14(22)9(13)6-21/h4-5,25-26H,1-3H2,(H3,22,23,24)
InChIKeyZVRHMHIVVCYTRS-UHFFFAOYSA-N
XLogP2.16
TPSA150.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-[(2-amino-3-cyano-7,8-dihydroxy-5H-chromeno[2,3-b]pyridin-4-yl)amino]ethyl 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-diamino-7,8-dihydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile
CID 9821424
2,4-diamino-7,8-dihydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 9821423
(5S)-2,4-diamino-5-(2,5-dimethoxyphenyl)-8-hydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile
CID 97037175
2,4-diamino-6,8-dihydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 22391951
2,4-diamino-7-hydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 22391959
2,4-diamino-9-hydroxy-8-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 69702749
(2,4-diamino-3-cyano-8-methoxy-5H-chromeno[2,3-b]pyridin-9-yl) 2,2,2-trifluoroacetate
CID 69702750
2,4-diamino-9-hydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 69703012
2,4-diamino-8,9-dihydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 69703577
(2,4-diamino-3-cyano-8-hydroxy-5H-chromeno[2,3-b]pyridin-9-yl) 2,2,2-trifluoroacetate
CID 69703580
(2,4-diamino-3-cyano-9-hydroxy-5H-chromeno[2,3-b]pyridin-8-yl) 2,2,2-trifluoroacetate
CID 69703581
(2,4-diamino-3-cyano-6-hydroxy-5H-chromeno[2,3-b]pyridin-8-yl) 2,2,2-trifluoroacetate
CID 69703863

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-cyano-7,8-dihydroxy-5H-chromeno[2,3-b]pyridin-4-yl)amino]ethyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-[(2-amino-3-cyano-7,8-dihydroxy-5H-chromeno[2,3-b]pyridin-4-yl)amino]ethyl 2,2,2-trifluoroacetate (CID 91224184) is 2-[(2-amino-3-cyano-7,8-dihydroxy-5H-chromeno[2,3-b]pyridin-4-yl)amino]ethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[(2-amino-3-cyano-7,8-dihydroxy-5H-chromeno[2,3-b]pyridin-4-yl)amino]ethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-[(2-amino-3-cyano-7,8-dihydroxy-5H-chromeno[2,3-b]pyridin-4-yl)amino]ethyl 2,2,2-trifluoroacetate is N#Cc1c(N)nc2c(c1NCCOC(=O)C(F)(F)F)Cc1cc(O)c(O)cc1O2.
What is the InChIKey of 2-[(2-amino-3-cyano-7,8-dihydroxy-5H-chromeno[2,3-b]pyridin-4-yl)amino]ethyl 2,2,2-trifluoroacetate?
The InChIKey is ZVRHMHIVVCYTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O5/c18-17(19,20)16(27)28-2-1-23-13-8-3-7-4-10(25)11(26)5-12(7)29-15(8)24-14(22)9(13)6-21/h4-5,25-26H,1-3H2,(H3,22,23,24).
What are the key properties of 2-[(2-amino-3-cyano-7,8-dihydroxy-5H-chromeno[2,3-b]pyridin-4-yl)amino]ethyl 2,2,2-trifluoroacetate?
2-[(2-amino-3-cyano-7,8-dihydroxy-5H-chromeno[2,3-b]pyridin-4-yl)amino]ethyl 2,2,2-trifluoroacetate has a molecular weight of 410.31 g/mol, XLogP of 2.16, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-cyano-7,8-dihydroxy-5H-chromeno[2,3-b]pyridin-4-yl)amino]ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91224184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).