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

C16H16F2N4O3 — CID 142342127

IUPAC(3R,4aS,5S,7aS)-2-amino-5-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-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+](=O)[O-])ccc2F)N=C1N
InChIInChI=1S/C16H16F2N4O3/c1-15(7-19)5-11-13(6-17)25-8-16(11,21-14(15)20)10-4-9(22(23)24)2-3-12(10)18/h2-4,11,13H,5-6,8H2,1H3,(H2,20,21)/t11-,13-,15-,16-/m1/s1
InChIKeyJPJNBFDRMMTLRX-UIBBOPPKSA-N
MW350.33 g/mol
LogP2.20
Rot. Bonds3

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

(3R,4aS,5S,7aS)-2-amino-5-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile (PubChem CID 142342127) has the molecular formula C16H16F2N4O3 and a molecular weight of 350.33 g/mol. Its IUPAC name is (3R,4aS,5S,7aS)-2-amino-5-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name(3R,4aS,5S,7aS)-2-amino-5-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile
PubChem CID142342127
Molecular FormulaC16H16F2N4O3
Molecular Weight350.33 g/mol
Exact Mass350.12
IUPAC Name(3R,4aS,5S,7aS)-2-amino-5-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-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+](=O)[O-])ccc2F)N=C1N
InChIInChI=1S/C16H16F2N4O3/c1-15(7-19)5-11-13(6-17)25-8-16(11,21-14(15)20)10-4-9(22(23)24)2-3-12(10)18/h2-4,11,13H,5-6,8H2,1H3,(H2,20,21)/t11-,13-,15-,16-/m1/s1
InChIKeyJPJNBFDRMMTLRX-UIBBOPPKSA-N
XLogP2.20
TPSA114.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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
(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
(4aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(2-fluoropropan-2-yl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile
CID 142342137
7a-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
CID 67477646
tert-butyl 2-[(4aR,7aS)-5-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]acetate
CID 162048452
N-[3-[(3S,4aR,5R,7aR)-2-amino-3-cyano-3-methyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 146414759
(4aR,6R,8aS)-8a-(2-fluoro-5-nitrophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 58406001
(4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine
CID 118399203
tert-butyl N-[7a-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate
CID 67477647
7a-(2-fluoro-5-nitrophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine
CID 67279118
6,6-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-2-amine
CID 123590586
N-[3-[(3S,4aS,5R,7aS)-2-amino-3-cyano-3,5-dimethyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-(1,2,4-triazol-1-yl)pyrazine-2-carboxamide
CID 146414572

Frequently Asked Questions

What is the IUPAC name of (3R,4aS,5S,7aS)-2-amino-5-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile?
The IUPAC name of (3R,4aS,5S,7aS)-2-amino-5-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile (CID 142342127) is (3R,4aS,5S,7aS)-2-amino-5-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile.
What is the SMILES notation for (3R,4aS,5S,7aS)-2-amino-5-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile?
The canonical SMILES for (3R,4aS,5S,7aS)-2-amino-5-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-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+](=O)[O-])ccc2F)N=C1N.
What is the InChIKey of (3R,4aS,5S,7aS)-2-amino-5-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile?
The InChIKey is JPJNBFDRMMTLRX-UIBBOPPKSA-N. The full InChI is InChI=1S/C16H16F2N4O3/c1-15(7-19)5-11-13(6-17)25-8-16(11,21-14(15)20)10-4-9(22(23)24)2-3-12(10)18/h2-4,11,13H,5-6,8H2,1H3,(H2,20,21)/t11-,13-,15-,16-/m1/s1.
What are the key properties of (3R,4aS,5S,7aS)-2-amino-5-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile?
(3R,4aS,5S,7aS)-2-amino-5-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile has a molecular weight of 350.33 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,5S,7aS)-2-amino-5-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile is sourced from PubChem (CID 142342127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).