5-[(5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxamide

C17H19F2N5O2 — CID 144979188

IUPAC5-[(5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxamide
SMILESNC(=O)c1nc2c([nH]1)CN(C1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIInChI=1S/C17H19F2N5O2/c18-8-1-2-11(19)10(3-8)15-12(20)4-9(7-26-15)24-5-13-14(6-24)23-17(22-13)16(21)25/h1-3,9,12,15H,4-7,20H2,(H2,21,25)(H,22,23)/t9?,12-,15+/m0/s1
InChIKeyCOCSXEAAWHOBPZ-CZFGYKATSA-N
MW363.37 g/mol
LogP0.96
Rot. Bonds3

About 5-[(5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxamide

5-[(5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxamide (PubChem CID 144979188) has the molecular formula C17H19F2N5O2 and a molecular weight of 363.37 g/mol. Its IUPAC name is 5-[(5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxamide.

Molecular Properties

Compound Name5-[(5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxamide
PubChem CID144979188
Molecular FormulaC17H19F2N5O2
Molecular Weight363.37 g/mol
Exact Mass363.15
IUPAC Name5-[(5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxamide
SMILESNC(=O)c1nc2c([nH]1)CN(C1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIInChI=1S/C17H19F2N5O2/c18-8-1-2-11(19)10(3-8)15-12(20)4-9(7-26-15)24-5-13-14(6-24)23-17(22-13)16(21)25/h1-3,9,12,15H,4-7,20H2,(H2,21,25)(H,22,23)/t9?,12-,15+/m0/s1
InChIKeyCOCSXEAAWHOBPZ-CZFGYKATSA-N
XLogP0.96
TPSA110.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxamide?
The IUPAC name of 5-[(5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxamide (CID 144979188) is 5-[(5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxamide.
What is the SMILES notation for 5-[(5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxamide?
The canonical SMILES for 5-[(5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxamide is NC(=O)c1nc2c([nH]1)CN(C1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2.
What is the InChIKey of 5-[(5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxamide?
The InChIKey is COCSXEAAWHOBPZ-CZFGYKATSA-N. The full InChI is InChI=1S/C17H19F2N5O2/c18-8-1-2-11(19)10(3-8)15-12(20)4-9(7-26-15)24-5-13-14(6-24)23-17(22-13)16(21)25/h1-3,9,12,15H,4-7,20H2,(H2,21,25)(H,22,23)/t9?,12-,15+/m0/s1.
What are the key properties of 5-[(5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxamide?
5-[(5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxamide has a molecular weight of 363.37 g/mol, XLogP of 0.96, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxamide is sourced from PubChem (CID 144979188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).