(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine

C21H22F5N7O — CID 118614037

IUPAC(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine
SMILESCn1nc(C(F)(F)F)nc1-c1nc2c(n1C)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIInChI=1S/C21H22F5N7O/c1-31-16-8-33(7-15(16)28-18(31)19-29-20(21(24,25)26)30-32(19)2)11-6-14(27)17(34-9-11)12-5-10(22)3-4-13(12)23/h3-5,11,14,17H,6-9,27H2,1-2H3/t11-,14+,17-/m1/s1
InChIKeyDMZQSWJKGALNMD-HYSWKAIVSA-N
MW483.45 g/mol
LogP2.69
Rot. Bonds3

About (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine

(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine (PubChem CID 118614037) has the molecular formula C21H22F5N7O and a molecular weight of 483.45 g/mol. Its IUPAC name is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-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-methyl-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine
PubChem CID118614037
Molecular FormulaC21H22F5N7O
Molecular Weight483.45 g/mol
Exact Mass483.18
IUPAC Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine
SMILESCn1nc(C(F)(F)F)nc1-c1nc2c(n1C)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIInChI=1S/C21H22F5N7O/c1-31-16-8-33(7-15(16)28-18(31)19-29-20(21(24,25)26)30-32(19)2)11-6-14(27)17(34-9-11)12-5-10(22)3-4-13(12)23/h3-5,11,14,17H,6-9,27H2,1-2H3/t11-,14+,17-/m1/s1
InChIKeyDMZQSWJKGALNMD-HYSWKAIVSA-N
XLogP2.69
TPSA87.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(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
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
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
(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
(2R,3S,5R)-5-[2-(1-amino-3-methyliminoprop-1-enyl)-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine
CID 144979474
(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
5-[(6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N,3-dimethyl-N-(methylideneamino)-N'-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide
CID 144979391
(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,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
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-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-methyl-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine (CID 118614037) is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-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-methyl-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-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-methyl-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine is Cn1nc(C(F)(F)F)nc1-c1nc2c(n1C)CN([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-methyl-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine?
The InChIKey is DMZQSWJKGALNMD-HYSWKAIVSA-N. The full InChI is InChI=1S/C21H22F5N7O/c1-31-16-8-33(7-15(16)28-18(31)19-29-20(21(24,25)26)30-32(19)2)11-6-14(27)17(34-9-11)12-5-10(22)3-4-13(12)23/h3-5,11,14,17H,6-9,27H2,1-2H3/t11-,14+,17-/m1/s1.
What are the key properties of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine?
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine has a molecular weight of 483.45 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine is sourced from PubChem (CID 118614037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).