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

C19H21F6N7O — CID 144979295

IUPACN-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
SMILES[H]/N=C(/c1nc2c(n1C(F)F)CN(C1CO[C@H](c3cc(F)ccc3F)C(N)C1)C2)N(N)C(F)F
InChIInChI=1S/C19H21F6N7O/c20-8-1-2-11(21)10(3-8)15-12(26)4-9(7-33-15)30-5-13-14(6-30)31(18(22)23)17(29-13)16(27)32(28)19(24)25/h1-3,9,12,15,18-19,27H,4-7,26,28H2/b27-16-/t9?,12?,15-/m1/s1
InChIKeyLDUYWNLECZHFFL-DRWQIYTISA-N
MW477.41 g/mol
LogP2.45
Rot. Bonds5

About 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

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 (PubChem CID 144979295) has the molecular formula C19H21F6N7O and a molecular weight of 477.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID144979295
Molecular FormulaC19H21F6N7O
Molecular Weight477.41 g/mol
Exact Mass477.17
IUPAC NameN-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
SMILES[H]/N=C(/c1nc2c(n1C(F)F)CN(C1CO[C@H](c3cc(F)ccc3F)C(N)C1)C2)N(N)C(F)F
InChIInChI=1S/C19H21F6N7O/c20-8-1-2-11(21)10(3-8)15-12(26)4-9(7-33-15)30-5-13-14(6-30)31(18(22)23)17(29-13)16(27)32(28)19(24)25/h1-3,9,12,15,18-19,27H,4-7,26,28H2/b27-16-/t9?,12?,15-/m1/s1
InChIKeyLDUYWNLECZHFFL-DRWQIYTISA-N
XLogP2.45
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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-[(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)-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,N-diethyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide
CID 118614203
(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
tert-butyl-[(2R,3S,5R)-5-[2-carbamoyl-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-yl]carbamic acid
CID 174789095
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-(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(/c1nc2c(n1C(F)F)CN(C1CO[C@H](c3cc(F)ccc3F)C(N)C1)C2)N(N)C(F)F.
What is the InChIKey of 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?
The InChIKey is LDUYWNLECZHFFL-DRWQIYTISA-N. The full InChI is InChI=1S/C19H21F6N7O/c20-8-1-2-11(21)10(3-8)15-12(26)4-9(7-33-15)30-5-13-14(6-30)31(18(22)23)17(29-13)16(27)32(28)19(24)25/h1-3,9,12,15,18-19,27H,4-7,26,28H2/b27-16-/t9?,12?,15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 477.41 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144979295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).