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

C24H33F2N5O2 — CID 118614203

About 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

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 (PubChem CID 118614203) has the molecular formula C24H33F2N5O2 and a molecular weight of 461.56 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 118614203
• Molecular Formula: C24H33F2N5O2
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.26
• IUPAC Name: 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
• SMILES: CCN(CC)C(=O)c1nc2c(n1C(C)C)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
• InChI: InChI=1S/C24H33F2N5O2/c1-5-29(6-2)24(32)23-28-20-11-30(12-21(20)31(23)14(3)4)16-10-19(27)22(33-13-16)17-9-15(25)7-8-18(17)26/h7-9,14,16,19,22H,5-6,10-13,27H2,1-4H3/t16-,19+,22-/m1/s1
• InChIKey: VQEUHBVMMPXNRB-GTCCEBARSA-N
• XLogP: 3.40
• TPSA: 76.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.56
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCN(CC)C(=O)c1nc2c(n1C(C)C)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2.

What is the InChIKey of 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?

The InChIKey is VQEUHBVMMPXNRB-GTCCEBARSA-N. The full InChI is InChI=1S/C24H33F2N5O2/c1-5-29(6-2)24(32)23-28-20-11-30(12-21(20)31(23)14(3)4)16-10-19(27)22(33-13-16)17-9-15(25)7-8-18(17)26/h7-9,14,16,19,22H,5-6,10-13,27H2,1-4H3/t16-,19+,22-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 461.56 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 118614203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).