(4aS,7aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(1,1-difluoroethyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile

C17H19F3N4O — CID 146414753

IUPAC(4aS,7aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(1,1-difluoroethyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile
SMILESCC1(C#N)C[C@@H]2C(C(C)(F)F)OC[C@]2(c2cc(N)ccc2F)N=C1N
InChIInChI=1S/C17H19F3N4O/c1-15(7-21)6-11-13(16(2,19)20)25-8-17(11,24-14(15)23)10-5-9(22)3-4-12(10)18/h3-5,11,13H,6,8,22H2,1-2H3,(H2,23,24)/t11-,13?,15?,17-/m1/s1
InChIKeyAQLYKXVQUOBCOW-WWJKNXHQSA-N
MW352.36 g/mol
LogP2.56
Rot. Bonds2

About (4aS,7aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(1,1-difluoroethyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile

(4aS,7aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(1,1-difluoroethyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile (PubChem CID 146414753) has the molecular formula C17H19F3N4O and a molecular weight of 352.36 g/mol. Its IUPAC name is (4aS,7aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(1,1-difluoroethyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name(4aS,7aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(1,1-difluoroethyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile
PubChem CID146414753
Molecular FormulaC17H19F3N4O
Molecular Weight352.36 g/mol
Exact Mass352.15
IUPAC Name(4aS,7aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(1,1-difluoroethyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile
SMILESCC1(C#N)C[C@@H]2C(C(C)(F)F)OC[C@]2(c2cc(N)ccc2F)N=C1N
InChIInChI=1S/C17H19F3N4O/c1-15(7-21)6-11-13(16(2,19)20)25-8-17(11,24-14(15)23)10-5-9(22)3-4-12(10)18/h3-5,11,13H,6,8,22H2,1-2H3,(H2,23,24)/t11-,13?,15?,17-/m1/s1
InChIKeyAQLYKXVQUOBCOW-WWJKNXHQSA-N
XLogP2.56
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 52.56
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 (4aS,7aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(1,1-difluoroethyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile?
The IUPAC name of (4aS,7aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(1,1-difluoroethyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile (CID 146414753) is (4aS,7aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(1,1-difluoroethyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile.
What is the SMILES notation for (4aS,7aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(1,1-difluoroethyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile?
The canonical SMILES for (4aS,7aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(1,1-difluoroethyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile is CC1(C#N)C[C@@H]2C(C(C)(F)F)OC[C@]2(c2cc(N)ccc2F)N=C1N.
What is the InChIKey of (4aS,7aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(1,1-difluoroethyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile?
The InChIKey is AQLYKXVQUOBCOW-WWJKNXHQSA-N. The full InChI is InChI=1S/C17H19F3N4O/c1-15(7-21)6-11-13(16(2,19)20)25-8-17(11,24-14(15)23)10-5-9(22)3-4-12(10)18/h3-5,11,13H,6,8,22H2,1-2H3,(H2,23,24)/t11-,13?,15?,17-/m1/s1.
What are the key properties of (4aS,7aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(1,1-difluoroethyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile?
(4aS,7aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(1,1-difluoroethyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile has a molecular weight of 352.36 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(1,1-difluoroethyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile is sourced from PubChem (CID 146414753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).