5-amino-7-pyridin-3-yl-2-(trifluoromethyl)-1,7-dihydropyrano[2,3-d]imidazol-3-ium-6-carbonitrile

C13H9F3N5O+ — CID 3314295

IUPAC5-amino-7-pyridin-3-yl-2-(trifluoromethyl)-1,7-dihydropyrano[2,3-d]imidazol-3-ium-6-carbonitrile
SMILESN#CC1=C(N)Oc2[nH+]c(C(F)(F)F)[nH]c2C1c1cccnc1
InChIInChI=1S/C13H8F3N5O/c14-13(15,16)12-20-9-8(6-2-1-3-19-5-6)7(4-17)10(18)22-11(9)21-12/h1-3,5,8H,18H2,(H,20,21)/p+1
InChIKeyCAPLUWBVUSZYAH-UHFFFAOYSA-O
MW308.24 g/mol
LogP1.46
Rot. Bonds1

About 5-amino-7-pyridin-3-yl-2-(trifluoromethyl)-1,7-dihydropyrano[2,3-d]imidazol-3-ium-6-carbonitrile

5-amino-7-pyridin-3-yl-2-(trifluoromethyl)-1,7-dihydropyrano[2,3-d]imidazol-3-ium-6-carbonitrile (PubChem CID 3314295) has the molecular formula C13H9F3N5O+ and a molecular weight of 308.24 g/mol. Its IUPAC name is 5-amino-7-pyridin-3-yl-2-(trifluoromethyl)-1,7-dihydropyrano[2,3-d]imidazol-3-ium-6-carbonitrile.

Molecular Properties

Compound Name5-amino-7-pyridin-3-yl-2-(trifluoromethyl)-1,7-dihydropyrano[2,3-d]imidazol-3-ium-6-carbonitrile
PubChem CID3314295
Molecular FormulaC13H9F3N5O+
Molecular Weight308.24 g/mol
Exact Mass308.08
IUPAC Name5-amino-7-pyridin-3-yl-2-(trifluoromethyl)-1,7-dihydropyrano[2,3-d]imidazol-3-ium-6-carbonitrile
SMILESN#CC1=C(N)Oc2[nH+]c(C(F)(F)F)[nH]c2C1c1cccnc1
InChIInChI=1S/C13H8F3N5O/c14-13(15,16)12-20-9-8(6-2-1-3-19-5-6)7(4-17)10(18)22-11(9)21-12/h1-3,5,8H,18H2,(H,20,21)/p+1
InChIKeyCAPLUWBVUSZYAH-UHFFFAOYSA-O
XLogP1.46
TPSA101.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.24
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-6-amino-4-pyridin-3-yl-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 676000
(4S)-2-amino-6-tert-butyl-4-pyridin-3-yl-4H-pyran-3,5-dicarbonitrile
CID 703560
(7R)-5-amino-2-propyl-7-pyridin-3-yl-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile
CID 839953
6-amino-3-methyl-4-pyridin-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 600130
2-amino-6-hydroxy-4-pyridin-3-yl-4H-chromene-3-carbonitrile
CID 4007247
tert-butyl 6-amino-5-cyano-2-methyl-4-pyridin-3-yl-4H-pyran-3-carboxylate
CID 5236789
3-amino-1-pyridin-3-yl-1H-benzo[f]chromene-2-carbonitrile
CID 2839492
(4S)-6-amino-4-pyridin-3-yl-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 728973
2-amino-7-hydroxy-8-methyl-4-pyridin-3-yl-4H-chromene-3-carbonitrile
CID 3137559
2,6-diamino-4-pyridin-3-yl-4H-thiopyran-3,5-dicarbonitrile
CID 604802
(4R,7S)-2-amino-7-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 765477
(4R,7S)-2-amino-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 701196

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-pyridin-3-yl-2-(trifluoromethyl)-1,7-dihydropyrano[2,3-d]imidazol-3-ium-6-carbonitrile?
The IUPAC name of 5-amino-7-pyridin-3-yl-2-(trifluoromethyl)-1,7-dihydropyrano[2,3-d]imidazol-3-ium-6-carbonitrile (CID 3314295) is 5-amino-7-pyridin-3-yl-2-(trifluoromethyl)-1,7-dihydropyrano[2,3-d]imidazol-3-ium-6-carbonitrile.
What is the SMILES notation for 5-amino-7-pyridin-3-yl-2-(trifluoromethyl)-1,7-dihydropyrano[2,3-d]imidazol-3-ium-6-carbonitrile?
The canonical SMILES for 5-amino-7-pyridin-3-yl-2-(trifluoromethyl)-1,7-dihydropyrano[2,3-d]imidazol-3-ium-6-carbonitrile is N#CC1=C(N)Oc2[nH+]c(C(F)(F)F)[nH]c2C1c1cccnc1.
What is the InChIKey of 5-amino-7-pyridin-3-yl-2-(trifluoromethyl)-1,7-dihydropyrano[2,3-d]imidazol-3-ium-6-carbonitrile?
The InChIKey is CAPLUWBVUSZYAH-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H8F3N5O/c14-13(15,16)12-20-9-8(6-2-1-3-19-5-6)7(4-17)10(18)22-11(9)21-12/h1-3,5,8H,18H2,(H,20,21)/p+1.
What are the key properties of 5-amino-7-pyridin-3-yl-2-(trifluoromethyl)-1,7-dihydropyrano[2,3-d]imidazol-3-ium-6-carbonitrile?
5-amino-7-pyridin-3-yl-2-(trifluoromethyl)-1,7-dihydropyrano[2,3-d]imidazol-3-ium-6-carbonitrile has a molecular weight of 308.24 g/mol, XLogP of 1.46, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-pyridin-3-yl-2-(trifluoromethyl)-1,7-dihydropyrano[2,3-d]imidazol-3-ium-6-carbonitrile is sourced from PubChem (CID 3314295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).