(2R)-5-(3-tert-butyl-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine

C21H30F2N4O — CID 144979156

IUPAC(2R)-5-(3-tert-butyl-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine
SMILESCC1=NC2CN(C3CO[C@H](c4cc(F)ccc4F)C(N)C3)CC2N1C(C)(C)C
InChIInChI=1S/C21H30F2N4O/c1-12-25-18-9-26(10-19(18)27(12)21(2,3)4)14-8-17(24)20(28-11-14)15-7-13(22)5-6-16(15)23/h5-7,14,17-20H,8-11,24H2,1-4H3/t14?,17?,18?,19?,20-/m1/s1
InChIKeyZUYVUXCGDPGLKZ-ZUUGNALMSA-N
MW392.49 g/mol
LogP2.71
Rot. Bonds2

About (2R)-5-(3-tert-butyl-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine

(2R)-5-(3-tert-butyl-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine (PubChem CID 144979156) has the molecular formula C21H30F2N4O and a molecular weight of 392.49 g/mol. Its IUPAC name is (2R)-5-(3-tert-butyl-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine.

Molecular Properties

Compound Name(2R)-5-(3-tert-butyl-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine
PubChem CID144979156
Molecular FormulaC21H30F2N4O
Molecular Weight392.49 g/mol
Exact Mass392.24
IUPAC Name(2R)-5-(3-tert-butyl-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine
SMILESCC1=NC2CN(C3CO[C@H](c4cc(F)ccc4F)C(N)C3)CC2N1C(C)(C)C
InChIInChI=1S/C21H30F2N4O/c1-12-25-18-9-26(10-19(18)27(12)21(2,3)4)14-8-17(24)20(28-11-14)15-7-13(22)5-6-16(15)23/h5-7,14,17-20H,8-11,24H2,1-4H3/t14?,17?,18?,19?,20-/m1/s1
InChIKeyZUYVUXCGDPGLKZ-ZUUGNALMSA-N
XLogP2.71
TPSA54.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-5-(3-tert-butyl-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine 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

(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)oxan-3-amine
CID 90127826
(2R,5R)-2-(2,5-difluorophenyl)-5-[2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]oxan-3-amine
CID 144608129
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)oxan-3-amine
CID 90127802
(2R)-5-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-2-(2,5-difluorophenyl)oxan-3-amine
CID 144608007
2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 118340964
2-(2,5-difluorophenyl)-5-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)oxan-3-amine
CID 123232008
(2R,3S,5R)-5-[5-(amino-methylidene-oxo-λ6-sulfanyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(2,5-difluorophenyl)oxan-3-amine
CID 123421978
methyl 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 90127796
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-ethyl-2-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)oxan-3-amine
CID 118613952
2-[5-[(5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-3-yl]ethanol
CID 144979248
2-(2,5-difluorophenyl)-5-(1-methyl-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrol-5-yl)oxan-3-amine
CID 123288948
1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-cyclopropylurea
CID 118340970

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(3-tert-butyl-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine?
The IUPAC name of (2R)-5-(3-tert-butyl-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine (CID 144979156) is (2R)-5-(3-tert-butyl-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine.
What is the SMILES notation for (2R)-5-(3-tert-butyl-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine?
The canonical SMILES for (2R)-5-(3-tert-butyl-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine is CC1=NC2CN(C3CO[C@H](c4cc(F)ccc4F)C(N)C3)CC2N1C(C)(C)C.
What is the InChIKey of (2R)-5-(3-tert-butyl-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine?
The InChIKey is ZUYVUXCGDPGLKZ-ZUUGNALMSA-N. The full InChI is InChI=1S/C21H30F2N4O/c1-12-25-18-9-26(10-19(18)27(12)21(2,3)4)14-8-17(24)20(28-11-14)15-7-13(22)5-6-16(15)23/h5-7,14,17-20H,8-11,24H2,1-4H3/t14?,17?,18?,19?,20-/m1/s1.
What are the key properties of (2R)-5-(3-tert-butyl-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine?
(2R)-5-(3-tert-butyl-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine has a molecular weight of 392.49 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(3-tert-butyl-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine is sourced from PubChem (CID 144979156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).