(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

C21H28F2N4O — CID 118613952

IUPAC(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
SMILESCCn1c(C(C)C)nc2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIInChI=1S/C21H28F2N4O/c1-4-27-19-10-26(9-18(19)25-21(27)12(2)3)14-8-17(24)20(28-11-14)15-7-13(22)5-6-16(15)23/h5-7,12,14,17,20H,4,8-11,24H2,1-3H3/t14-,17+,20-/m1/s1
InChIKeyVTXYGFWDJGGEDE-CFLQYTFWSA-N
MW390.48 g/mol
LogP3.48
Rot. Bonds4

About (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

(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 (PubChem CID 118613952) has the molecular formula C21H28F2N4O and a molecular weight of 390.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118613952
Molecular FormulaC21H28F2N4O
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name(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
SMILESCCn1c(C(C)C)nc2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIInChI=1S/C21H28F2N4O/c1-4-27-19-10-26(9-18(19)25-21(27)12(2)3)14-8-17(24)20(28-11-14)15-7-13(22)5-6-16(15)23/h5-7,12,14,17,20H,4,8-11,24H2,1-3H3/t14-,17+,20-/m1/s1
InChIKeyVTXYGFWDJGGEDE-CFLQYTFWSA-N
XLogP3.48
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-ethyl-2-(1H-pyrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine
CID 118614003
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
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(6,7-dihydro-5H-1,2,4-triazepin-3-yl)-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine
CID 118614380
5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N,N-diethyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide
CID 118614203
5-[(6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidoyl fluoride
CID 144979540
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1,4,7-triazatricyclo[6.3.0.02,6]undeca-2(6),7-dien-4-yl)oxan-3-amine
CID 118614049
5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N,N-dimethyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide
CID 118614221
(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,3S,5R)-2-(2,5-difluorophenyl)-5-(1-ethylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 171345845
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(4-methyl-1,3-oxazol-2-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine
CID 118614327
(2R,3S,5R)-5-[3-(difluoromethyl)-2-(2-methyltetrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine
CID 118614025
5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N-hydrazinyl-N-methyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide
CID 144979413

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCn1c(C(C)C)nc2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2.
What is the InChIKey of (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?
The InChIKey is VTXYGFWDJGGEDE-CFLQYTFWSA-N. The full InChI is InChI=1S/C21H28F2N4O/c1-4-27-19-10-26(9-18(19)25-21(27)12(2)3)14-8-17(24)20(28-11-14)15-7-13(22)5-6-16(15)23/h5-7,12,14,17,20H,4,8-11,24H2,1-3H3/t14-,17+,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 390.48 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118613952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).