[amino-[4-[[(4S)-4-cyanooxan-3-yl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]azanium

C20H22F3N6O2+ — CID 144713481

IUPAC[amino-[4-[[(4S)-4-cyanooxan-3-yl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]azanium
SMILESN#C[C@H]1CCOCC1Nc1cc[nH]c(=O)c1/C(N)=[NH+]/c1ccc(C(N)C(F)(F)F)cc1
InChIInChI=1S/C20H21F3N6O2/c21-20(22,23)17(25)11-1-3-13(4-2-11)28-18(26)16-14(5-7-27-19(16)30)29-15-10-31-8-6-12(15)9-24/h1-5,7,12,15,17H,6,8,10,25H2,(H2,26,28)(H2,27,29,30)/p+1/t12-,15?,17?/m1/s1
InChIKeySLFBLGVHBYNMBO-OLJMKKDRSA-O
MW435.43 g/mol
LogP0.40
Rot. Bonds5

About [amino-[4-[[(4S)-4-cyanooxan-3-yl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]azanium

[amino-[4-[[(4S)-4-cyanooxan-3-yl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]azanium (PubChem CID 144713481) has the molecular formula C20H22F3N6O2+ and a molecular weight of 435.43 g/mol. Its IUPAC name is [amino-[4-[[(4S)-4-cyanooxan-3-yl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]azanium.

Molecular Properties

Compound Name[amino-[4-[[(4S)-4-cyanooxan-3-yl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]azanium
PubChem CID144713481
Molecular FormulaC20H22F3N6O2+
Molecular Weight435.43 g/mol
Exact Mass435.18
IUPAC Name[amino-[4-[[(4S)-4-cyanooxan-3-yl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]azanium
SMILESN#C[C@H]1CCOCC1Nc1cc[nH]c(=O)c1/C(N)=[NH+]/c1ccc(C(N)C(F)(F)F)cc1
InChIInChI=1S/C20H21F3N6O2/c21-20(22,23)17(25)11-1-3-13(4-2-11)28-18(26)16-14(5-7-27-19(16)30)29-15-10-31-8-6-12(15)9-24/h1-5,7,12,15,17H,6,8,10,25H2,(H2,26,28)(H2,27,29,30)/p+1/t12-,15?,17?/m1/s1
InChIKeySLFBLGVHBYNMBO-OLJMKKDRSA-O
XLogP0.40
TPSA143.92 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 50.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino-[4-[[(4S)-4-cyanooxan-3-yl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]azanium?
The IUPAC name of [amino-[4-[[(4S)-4-cyanooxan-3-yl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]azanium (CID 144713481) is [amino-[4-[[(4S)-4-cyanooxan-3-yl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]azanium.
What is the SMILES notation for [amino-[4-[[(4S)-4-cyanooxan-3-yl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]azanium?
The canonical SMILES for [amino-[4-[[(4S)-4-cyanooxan-3-yl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]azanium is N#C[C@H]1CCOCC1Nc1cc[nH]c(=O)c1/C(N)=[NH+]/c1ccc(C(N)C(F)(F)F)cc1.
What is the InChIKey of [amino-[4-[[(4S)-4-cyanooxan-3-yl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]azanium?
The InChIKey is SLFBLGVHBYNMBO-OLJMKKDRSA-O. The full InChI is InChI=1S/C20H21F3N6O2/c21-20(22,23)17(25)11-1-3-13(4-2-11)28-18(26)16-14(5-7-27-19(16)30)29-15-10-31-8-6-12(15)9-24/h1-5,7,12,15,17H,6,8,10,25H2,(H2,26,28)(H2,27,29,30)/p+1/t12-,15?,17?/m1/s1.
What are the key properties of [amino-[4-[[(4S)-4-cyanooxan-3-yl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]azanium?
[amino-[4-[[(4S)-4-cyanooxan-3-yl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]azanium has a molecular weight of 435.43 g/mol, XLogP of 0.40, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[4-[[(4S)-4-cyanooxan-3-yl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]azanium is sourced from PubChem (CID 144713481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).