5-[(6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidoyl fluoride

C18H20F3N5O — CID 144979540

IUPAC5-[(6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidoyl fluoride
SMILES[H]/N=C(\F)c1nc2c(n1C)CN(C1CO[C@H](c3cc(F)ccc3F)C(N)C1)C2
InChIInChI=1S/C18H20F3N5O/c1-25-15-7-26(6-14(15)24-18(25)17(21)23)10-5-13(22)16(27-8-10)11-4-9(19)2-3-12(11)20/h2-4,10,13,16,23H,5-8,22H2,1H3/b23-17-/t10?,13?,16-/m1/s1
InChIKeyRXGOVCCWIDUURY-ITFZFSRUSA-N
MW379.39 g/mol
LogP2.17
Rot. Bonds3

About 5-[(6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidoyl fluoride

5-[(6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidoyl fluoride (PubChem CID 144979540) has the molecular formula C18H20F3N5O and a molecular weight of 379.39 g/mol. Its IUPAC name is 5-[(6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidoyl fluoride.

Molecular Properties

Compound Name5-[(6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidoyl fluoride
PubChem CID144979540
Molecular FormulaC18H20F3N5O
Molecular Weight379.39 g/mol
Exact Mass379.16
IUPAC Name5-[(6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidoyl fluoride
SMILES[H]/N=C(\F)c1nc2c(n1C)CN(C1CO[C@H](c3cc(F)ccc3F)C(N)C1)C2
InChIInChI=1S/C18H20F3N5O/c1-25-15-7-26(6-14(15)24-18(25)17(21)23)10-5-13(22)16(27-8-10)11-4-9(19)2-3-12(11)20/h2-4,10,13,16,23H,5-8,22H2,1H3/b23-17-/t10?,13?,16-/m1/s1
InChIKeyRXGOVCCWIDUURY-ITFZFSRUSA-N
XLogP2.17
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidoyl fluoride?
The IUPAC name of 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) is 5-[(6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidoyl fluoride.
What is the SMILES notation for 5-[(6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidoyl fluoride?
The canonical SMILES for 5-[(6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidoyl fluoride is [H]/N=C(\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]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidoyl fluoride?
The InChIKey is RXGOVCCWIDUURY-ITFZFSRUSA-N. The full InChI is InChI=1S/C18H20F3N5O/c1-25-15-7-26(6-14(15)24-18(25)17(21)23)10-5-13(22)16(27-8-10)11-4-9(19)2-3-12(11)20/h2-4,10,13,16,23H,5-8,22H2,1H3/b23-17-/t10?,13?,16-/m1/s1.
What are the key properties of 5-[(6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidoyl fluoride?
5-[(6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidoyl fluoride has a molecular weight of 379.39 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidoyl fluoride is sourced from PubChem (CID 144979540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).