(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

C18H22F2N4O — CID 142342137

IUPAC(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
SMILESCC1(C#N)C[C@@H]2C(C(C)(C)F)OCC2(c2cc(N)ccc2F)N=C1N
InChIInChI=1S/C18H22F2N4O/c1-16(2,20)14-12-7-17(3,8-21)15(23)24-18(12,9-25-14)11-6-10(22)4-5-13(11)19/h4-6,12,14H,7,9,22H2,1-3H3,(H2,23,24)/t12-,14?,17?,18?/m1/s1
InChIKeyDWGHTSRDLMKXDA-JDMFOJONSA-N
MW348.40 g/mol
LogP2.66
Rot. Bonds2

About (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

(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 (PubChem CID 142342137) has the molecular formula C18H22F2N4O and a molecular weight of 348.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142342137
Molecular FormulaC18H22F2N4O
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name(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
SMILESCC1(C#N)C[C@@H]2C(C(C)(C)F)OCC2(c2cc(N)ccc2F)N=C1N
InChIInChI=1S/C18H22F2N4O/c1-16(2,20)14-12-7-17(3,8-21)15(23)24-18(12,9-25-14)11-6-10(22)4-5-13(11)19/h4-6,12,14H,7,9,22H2,1-3H3,(H2,23,24)/t12-,14?,17?,18?/m1/s1
InChIKeyDWGHTSRDLMKXDA-JDMFOJONSA-N
XLogP2.66
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
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
(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
N-[3-[(3S,4aS,5S,7aS)-2-amino-3-ethynyl-3-methyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-chloropyrimidine-2-carboxamide
CID 162607925
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
6-amino-2-(5-amino-2-fluorophenyl)-3-fluoro-5-methyl-3,4-dihydro-2H-pyridine-5-carbonitrile
CID 126733744
tert-butyl 2-[(4S,4aS,5R)-7a-(5-amino-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]acetate
CID 159621818
N-[3-[(4aS)-2-amino-5-(1,1-difluoroethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 139364835
(5R,6R)-5-(5-amino-2-fluorophenyl)-5-methyl-6-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine
CID 122196031
(2S,5S)-6-amino-2-(5-bromo-2-fluorophenyl)-2,5-dimethyl-3,4-dihydropyridine-5-carbonitrile
CID 126733689
3-[(4R,5R,6S)-6-(1,1-difluoroethyl)-5-fluoro-2,4-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoroaniline
CID 126682360

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C#N)C[C@@H]2C(C(C)(C)F)OCC2(c2cc(N)ccc2F)N=C1N.
What is the InChIKey of (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?
The InChIKey is DWGHTSRDLMKXDA-JDMFOJONSA-N. The full InChI is InChI=1S/C18H22F2N4O/c1-16(2,20)14-12-7-17(3,8-21)15(23)24-18(12,9-25-14)11-6-10(22)4-5-13(11)19/h4-6,12,14H,7,9,22H2,1-3H3,(H2,23,24)/t12-,14?,17?,18?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 348.40 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142342137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).