(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

C19H20F4N8O — CID 118614025

IUPAC(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
SMILESCn1nnc(-c2nc3c(n2C(F)F)CN([C@H]2CO[C@H](c4cc(F)ccc4F)[C@@H](N)C2)C3)n1
InChIInChI=1S/C19H20F4N8O/c1-29-27-17(26-28-29)18-25-14-6-30(7-15(14)31(18)19(22)23)10-5-13(24)16(32-8-10)11-4-9(20)2-3-12(11)21/h2-4,10,13,16,19H,5-8,24H2,1H3/t10-,13+,16-/m1/s1
InChIKeyCUTUWVIBUCUFLV-AKWBHNSASA-N
MW452.42 g/mol
LogP1.92
Rot. Bonds4

About (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

(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 (PubChem CID 118614025) has the molecular formula C19H20F4N8O and a molecular weight of 452.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118614025
Molecular FormulaC19H20F4N8O
Molecular Weight452.42 g/mol
Exact Mass452.17
IUPAC Name(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
SMILESCn1nnc(-c2nc3c(n2C(F)F)CN([C@H]2CO[C@H](c4cc(F)ccc4F)[C@@H](N)C2)C3)n1
InChIInChI=1S/C19H20F4N8O/c1-29-27-17(26-28-29)18-25-14-6-30(7-15(14)31(18)19(22)23)10-5-13(24)16(32-8-10)11-4-9(20)2-3-12(11)21/h2-4,10,13,16,19H,5-8,24H2,1H3/t10-,13+,16-/m1/s1
InChIKeyCUTUWVIBUCUFLV-AKWBHNSASA-N
XLogP1.92
TPSA99.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(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
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-[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)-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
N-amino-5-[(6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N,3-bis(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide
CID 144979295
(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-[(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
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]-N'-[amino(methyl)amino]-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide;ethane
CID 144979355
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)-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1nnc(-c2nc3c(n2C(F)F)CN([C@H]2CO[C@H](c4cc(F)ccc4F)[C@@H](N)C2)C3)n1.
What is the InChIKey of (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?
The InChIKey is CUTUWVIBUCUFLV-AKWBHNSASA-N. The full InChI is InChI=1S/C19H20F4N8O/c1-29-27-17(26-28-29)18-25-14-6-30(7-15(14)31(18)19(22)23)10-5-13(24)16(32-8-10)11-4-9(20)2-3-12(11)21/h2-4,10,13,16,19H,5-8,24H2,1H3/t10-,13+,16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 452.42 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118614025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).