2,4-diamino-7-(trifluoromethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid

C17H14F6N4O4 — CID 158000520

IUPAC2,4-diamino-7-(trifluoromethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid
SMILESC.N#Cc1c(N)nc2c(c1N)Cc1cc(OC(F)(F)F)ccc1O2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H9F3N4O2.C2HF3O2.CH4/c15-14(16,17)23-7-1-2-10-6(3-7)4-8-11(19)9(5-18)12(20)21-13(8)22-10;3-2(4,5)1(6)7;/h1-3H,4H2,(H4,19,20,21);(H,6,7);1H4
InChIKeyPDECXARXYMAJPH-UHFFFAOYSA-N
MW452.31 g/mol
LogP3.98
Rot. Bonds1

About 2,4-diamino-7-(trifluoromethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid

2,4-diamino-7-(trifluoromethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid (PubChem CID 158000520) has the molecular formula C17H14F6N4O4 and a molecular weight of 452.31 g/mol. Its IUPAC name is 2,4-diamino-7-(trifluoromethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,4-diamino-7-(trifluoromethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid
PubChem CID158000520
Molecular FormulaC17H14F6N4O4
Molecular Weight452.31 g/mol
Exact Mass452.09
IUPAC Name2,4-diamino-7-(trifluoromethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid
SMILESC.N#Cc1c(N)nc2c(c1N)Cc1cc(OC(F)(F)F)ccc1O2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H9F3N4O2.C2HF3O2.CH4/c15-14(16,17)23-7-1-2-10-6(3-7)4-8-11(19)9(5-18)12(20)21-13(8)22-10;3-2(4,5)1(6)7;/h1-3H,4H2,(H4,19,20,21);(H,6,7);1H4
InChIKeyPDECXARXYMAJPH-UHFFFAOYSA-N
XLogP3.98
TPSA144.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.31
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-7-(trifluoromethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,4-diamino-7-(trifluoromethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid (CID 158000520) is 2,4-diamino-7-(trifluoromethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,4-diamino-7-(trifluoromethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,4-diamino-7-(trifluoromethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid is C.N#Cc1c(N)nc2c(c1N)Cc1cc(OC(F)(F)F)ccc1O2.O=C(O)C(F)(F)F.
What is the InChIKey of 2,4-diamino-7-(trifluoromethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid?
The InChIKey is PDECXARXYMAJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4O2.C2HF3O2.CH4/c15-14(16,17)23-7-1-2-10-6(3-7)4-8-11(19)9(5-18)12(20)21-13(8)22-10;3-2(4,5)1(6)7;/h1-3H,4H2,(H4,19,20,21);(H,6,7);1H4.
What are the key properties of 2,4-diamino-7-(trifluoromethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid?
2,4-diamino-7-(trifluoromethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid has a molecular weight of 452.31 g/mol, XLogP of 3.98, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-7-(trifluoromethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158000520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).