N-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-[(3-cyclopentyloxy-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide

C24H31FN4O2 — CID 46230962

IUPACN-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-[(3-cyclopentyloxy-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)N(Cc2ccc(F)c(OC3CCCC3)c2)C2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C24H31FN4O2/c1-28-14-22(27-15-28)24(30)29(19-9-17-11-26-12-18(17)10-19)13-16-6-7-21(25)23(8-16)31-20-4-2-3-5-20/h6-8,14-15,17-20,26H,2-5,9-13H2,1H3/t17-,18+,19?
InChIKeyCLMVMIDTRWHVDW-DFNIBXOVSA-N
MW426.54 g/mol
LogP3.52
Rot. Bonds6

About N-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-[(3-cyclopentyloxy-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide

N-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-[(3-cyclopentyloxy-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide (PubChem CID 46230962) has the molecular formula C24H31FN4O2 and a molecular weight of 426.54 g/mol. Its IUPAC name is N-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-[(3-cyclopentyloxy-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-[(3-cyclopentyloxy-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide
PubChem CID46230962
Molecular FormulaC24H31FN4O2
Molecular Weight426.54 g/mol
Exact Mass426.24
IUPAC NameN-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-[(3-cyclopentyloxy-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)N(Cc2ccc(F)c(OC3CCCC3)c2)C2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C24H31FN4O2/c1-28-14-22(27-15-28)24(30)29(19-9-17-11-26-12-18(17)10-19)13-16-6-7-21(25)23(8-16)31-20-4-2-3-5-20/h6-8,14-15,17-20,26H,2-5,9-13H2,1H3/t17-,18+,19?
InChIKeyCLMVMIDTRWHVDW-DFNIBXOVSA-N
XLogP3.52
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-[(3-cyclopentyloxy-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-[(3-cyclopentyloxy-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide (CID 46230962) is N-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-[(3-cyclopentyloxy-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-[(3-cyclopentyloxy-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-[(3-cyclopentyloxy-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide is Cn1cnc(C(=O)N(Cc2ccc(F)c(OC3CCCC3)c2)C2C[C@H]3CNC[C@H]3C2)c1.
What is the InChIKey of N-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-[(3-cyclopentyloxy-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide?
The InChIKey is CLMVMIDTRWHVDW-DFNIBXOVSA-N. The full InChI is InChI=1S/C24H31FN4O2/c1-28-14-22(27-15-28)24(30)29(19-9-17-11-26-12-18(17)10-19)13-16-6-7-21(25)23(8-16)31-20-4-2-3-5-20/h6-8,14-15,17-20,26H,2-5,9-13H2,1H3/t17-,18+,19?.
What are the key properties of N-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-[(3-cyclopentyloxy-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide?
N-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-[(3-cyclopentyloxy-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide has a molecular weight of 426.54 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-[(3-cyclopentyloxy-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 46230962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).