(3S,4aS,5S,7aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile

C16H18F2N4O — CID 142342080

IUPAC(3S,4aS,5S,7aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile
SMILESC[C@@]1(C#N)C[C@@H]2[C@@H](CF)OC[C@]2(c2cc(N)ccc2F)N=C1N
InChIInChI=1S/C16H18F2N4O/c1-15(7-19)5-11-13(6-17)23-8-16(11,22-14(15)21)10-4-9(20)2-3-12(10)18/h2-4,11,13H,5-6,8,20H2,1H3,(H2,21,22)/t11-,13-,15+,16-/m1/s1
InChIKeyRMAJFDFROCJAOG-XABYNWHXSA-N
MW320.34 g/mol
LogP1.88
Rot. Bonds2

About (3S,4aS,5S,7aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile

(3S,4aS,5S,7aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile (PubChem CID 142342080) has the molecular formula C16H18F2N4O and a molecular weight of 320.34 g/mol. Its IUPAC name is (3S,4aS,5S,7aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name(3S,4aS,5S,7aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile
PubChem CID142342080
Molecular FormulaC16H18F2N4O
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Name(3S,4aS,5S,7aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile
SMILESC[C@@]1(C#N)C[C@@H]2[C@@H](CF)OC[C@]2(c2cc(N)ccc2F)N=C1N
InChIInChI=1S/C16H18F2N4O/c1-15(7-19)5-11-13(6-17)23-8-16(11,22-14(15)21)10-4-9(20)2-3-12(10)18/h2-4,11,13H,5-6,8,20H2,1H3,(H2,21,22)/t11-,13-,15+,16-/m1/s1
InChIKeyRMAJFDFROCJAOG-XABYNWHXSA-N
XLogP1.88
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4aS,5S,7aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile?
The IUPAC name of (3S,4aS,5S,7aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile (CID 142342080) is (3S,4aS,5S,7aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile.
What is the SMILES notation for (3S,4aS,5S,7aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile?
The canonical SMILES for (3S,4aS,5S,7aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile is C[C@@]1(C#N)C[C@@H]2[C@@H](CF)OC[C@]2(c2cc(N)ccc2F)N=C1N.
What is the InChIKey of (3S,4aS,5S,7aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile?
The InChIKey is RMAJFDFROCJAOG-XABYNWHXSA-N. The full InChI is InChI=1S/C16H18F2N4O/c1-15(7-19)5-11-13(6-17)23-8-16(11,22-14(15)21)10-4-9(20)2-3-12(10)18/h2-4,11,13H,5-6,8,20H2,1H3,(H2,21,22)/t11-,13-,15+,16-/m1/s1.
What are the key properties of (3S,4aS,5S,7aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile?
(3S,4aS,5S,7aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile has a molecular weight of 320.34 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,5S,7aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile is sourced from PubChem (CID 142342080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).