4-[3-amino-4-[5-(4-hydroxycyclohexyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboximidoyl]phenyl]-5-ethyl-2-fluorophenol

C26H30FN5O2 — CID 154689202

IUPAC4-[3-amino-4-[5-(4-hydroxycyclohexyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboximidoyl]phenyl]-5-ethyl-2-fluorophenol
SMILES[H]/N=C(/c1nc2c([nH]1)CN(C1CCC(O)CC1)C2)c1ccc(-c2cc(F)c(O)cc2CC)cc1N
InChIInChI=1S/C26H30FN5O2/c1-2-14-10-24(34)20(27)11-19(14)15-3-8-18(21(28)9-15)25(29)26-30-22-12-32(13-23(22)31-26)16-4-6-17(33)7-5-16/h3,8-11,16-17,29,33-34H,2,4-7,12-13,28H2,1H3,(H,30,31)/b29-25+
InChIKeyZZMIRCFLNILIPE-XLVZBRSZSA-N
MW463.56 g/mol
LogP4.10
Rot. Bonds5

About 4-[3-amino-4-[5-(4-hydroxycyclohexyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboximidoyl]phenyl]-5-ethyl-2-fluorophenol

4-[3-amino-4-[5-(4-hydroxycyclohexyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboximidoyl]phenyl]-5-ethyl-2-fluorophenol (PubChem CID 154689202) has the molecular formula C26H30FN5O2 and a molecular weight of 463.56 g/mol. Its IUPAC name is 4-[3-amino-4-[5-(4-hydroxycyclohexyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboximidoyl]phenyl]-5-ethyl-2-fluorophenol.

Molecular Properties

Compound Name4-[3-amino-4-[5-(4-hydroxycyclohexyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboximidoyl]phenyl]-5-ethyl-2-fluorophenol
PubChem CID154689202
Molecular FormulaC26H30FN5O2
Molecular Weight463.56 g/mol
Exact Mass463.24
IUPAC Name4-[3-amino-4-[5-(4-hydroxycyclohexyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboximidoyl]phenyl]-5-ethyl-2-fluorophenol
SMILES[H]/N=C(/c1nc2c([nH]1)CN(C1CCC(O)CC1)C2)c1ccc(-c2cc(F)c(O)cc2CC)cc1N
InChIInChI=1S/C26H30FN5O2/c1-2-14-10-24(34)20(27)11-19(14)15-3-8-18(21(28)9-15)25(29)26-30-22-12-32(13-23(22)31-26)16-4-6-17(33)7-5-16/h3,8-11,16-17,29,33-34H,2,4-7,12-13,28H2,1H3,(H,30,31)/b29-25+
InChIKeyZZMIRCFLNILIPE-XLVZBRSZSA-N
XLogP4.10
TPSA122.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-4-[5-(4-hydroxycyclohexyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboximidoyl]phenyl]-5-ethyl-2-fluorophenol?
The IUPAC name of 4-[3-amino-4-[5-(4-hydroxycyclohexyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboximidoyl]phenyl]-5-ethyl-2-fluorophenol (CID 154689202) is 4-[3-amino-4-[5-(4-hydroxycyclohexyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboximidoyl]phenyl]-5-ethyl-2-fluorophenol.
What is the SMILES notation for 4-[3-amino-4-[5-(4-hydroxycyclohexyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboximidoyl]phenyl]-5-ethyl-2-fluorophenol?
The canonical SMILES for 4-[3-amino-4-[5-(4-hydroxycyclohexyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboximidoyl]phenyl]-5-ethyl-2-fluorophenol is [H]/N=C(/c1nc2c([nH]1)CN(C1CCC(O)CC1)C2)c1ccc(-c2cc(F)c(O)cc2CC)cc1N.
What is the InChIKey of 4-[3-amino-4-[5-(4-hydroxycyclohexyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboximidoyl]phenyl]-5-ethyl-2-fluorophenol?
The InChIKey is ZZMIRCFLNILIPE-XLVZBRSZSA-N. The full InChI is InChI=1S/C26H30FN5O2/c1-2-14-10-24(34)20(27)11-19(14)15-3-8-18(21(28)9-15)25(29)26-30-22-12-32(13-23(22)31-26)16-4-6-17(33)7-5-16/h3,8-11,16-17,29,33-34H,2,4-7,12-13,28H2,1H3,(H,30,31)/b29-25+.
What are the key properties of 4-[3-amino-4-[5-(4-hydroxycyclohexyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboximidoyl]phenyl]-5-ethyl-2-fluorophenol?
4-[3-amino-4-[5-(4-hydroxycyclohexyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboximidoyl]phenyl]-5-ethyl-2-fluorophenol has a molecular weight of 463.56 g/mol, XLogP of 4.10, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-4-[5-(4-hydroxycyclohexyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboximidoyl]phenyl]-5-ethyl-2-fluorophenol is sourced from PubChem (CID 154689202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).