2,4-diamino-5H-chromeno[2,3-b]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)

C17H12F6N4O5 — CID 22391954

IUPAC2,4-diamino-5H-chromeno[2,3-b]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESN#Cc1c(N)nc2c(c1N)Cc1ccccc1O2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H10N4O.2C2HF3O2/c14-6-9-11(15)8-5-7-3-1-2-4-10(7)18-13(8)17-12(9)16;2*3-2(4,5)1(6)7/h1-4H,5H2,(H4,15,16,17);2*(H,6,7)
InChIKeyZDHIOKOWSQZRBA-UHFFFAOYSA-N
MW466.29 g/mol
LogP3.08
Rot. Bonds

About 2,4-diamino-5H-chromeno[2,3-b]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)

2,4-diamino-5H-chromeno[2,3-b]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 22391954) has the molecular formula C17H12F6N4O5 and a molecular weight of 466.29 g/mol. Its IUPAC name is 2,4-diamino-5H-chromeno[2,3-b]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2,4-diamino-5H-chromeno[2,3-b]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
PubChem CID22391954
Molecular FormulaC17H12F6N4O5
Molecular Weight466.29 g/mol
Exact Mass466.07
IUPAC Name2,4-diamino-5H-chromeno[2,3-b]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESN#Cc1c(N)nc2c(c1N)Cc1ccccc1O2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H10N4O.2C2HF3O2/c14-6-9-11(15)8-5-7-3-1-2-4-10(7)18-13(8)17-12(9)16;2*3-2(4,5)1(6)7/h1-4H,5H2,(H4,15,16,17);2*(H,6,7)
InChIKeyZDHIOKOWSQZRBA-UHFFFAOYSA-N
XLogP3.08
TPSA172.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.29
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-5H-chromeno[2,3-b]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2,4-diamino-5H-chromeno[2,3-b]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) (CID 22391954) is 2,4-diamino-5H-chromeno[2,3-b]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2,4-diamino-5H-chromeno[2,3-b]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2,4-diamino-5H-chromeno[2,3-b]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) is N#Cc1c(N)nc2c(c1N)Cc1ccccc1O2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2,4-diamino-5H-chromeno[2,3-b]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZDHIOKOWSQZRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O.2C2HF3O2/c14-6-9-11(15)8-5-7-3-1-2-4-10(7)18-13(8)17-12(9)16;2*3-2(4,5)1(6)7/h1-4H,5H2,(H4,15,16,17);2*(H,6,7).
What are the key properties of 2,4-diamino-5H-chromeno[2,3-b]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
2,4-diamino-5H-chromeno[2,3-b]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 466.29 g/mol, XLogP of 3.08, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-5H-chromeno[2,3-b]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 22391954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).