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

C22H26F5N7O — CID 144979391

IUPAC5-[(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
SMILESC=NN(C)/C(=N\CC(F)(F)F)c1nc2c(n1C)CN(C1CO[C@H](c3cc(F)ccc3F)C(N)C1)C2
InChIInChI=1S/C22H26F5N7O/c1-29-33(3)20(30-11-22(25,26)27)21-31-17-8-34(9-18(17)32(21)2)13-7-16(28)19(35-10-13)14-6-12(23)4-5-15(14)24/h4-6,13,16,19H,1,7-11,28H2,2-3H3/b30-20-/t13?,16?,19-/m1/s1
InChIKeyVMPFSJGEKWGDJI-KLGUXVNJSA-N
MW499.49 g/mol
LogP2.73
Rot. Bonds5

About 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

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 (PubChem CID 144979391) has the molecular formula C22H26F5N7O and a molecular weight of 499.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID144979391
Molecular FormulaC22H26F5N7O
Molecular Weight499.49 g/mol
Exact Mass499.21
IUPAC Name5-[(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
SMILESC=NN(C)/C(=N\CC(F)(F)F)c1nc2c(n1C)CN(C1CO[C@H](c3cc(F)ccc3F)C(N)C1)C2
InChIInChI=1S/C22H26F5N7O/c1-29-33(3)20(30-11-22(25,26)27)21-31-17-8-34(9-18(17)32(21)2)13-7-16(28)19(35-10-13)14-6-12(23)4-5-15(14)24/h4-6,13,16,19H,1,7-11,28H2,2-3H3/b30-20-/t13?,16?,19-/m1/s1
InChIKeyVMPFSJGEKWGDJI-KLGUXVNJSA-N
XLogP2.73
TPSA84.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=NN(C)/C(=N\CC(F)(F)F)c1nc2c(n1C)CN(C1CO[C@H](c3cc(F)ccc3F)C(N)C1)C2.
What is the InChIKey of 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?
The InChIKey is VMPFSJGEKWGDJI-KLGUXVNJSA-N. The full InChI is InChI=1S/C22H26F5N7O/c1-29-33(3)20(30-11-22(25,26)27)21-31-17-8-34(9-18(17)32(21)2)13-7-16(28)19(35-10-13)14-6-12(23)4-5-15(14)24/h4-6,13,16,19H,1,7-11,28H2,2-3H3/b30-20-/t13?,16?,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 499.49 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144979391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).