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

C25H33FN4O2 — CID 46216733

IUPACN-[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-[(3-cyclopentyloxy-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide
SMILESCN1C[C@H]2CC(N(Cc3ccc(F)c(OC4CCCC4)c3)C(=O)c3cn(C)cn3)C[C@H]2C1
InChIInChI=1S/C25H33FN4O2/c1-28-13-18-10-20(11-19(18)14-28)30(25(31)23-15-29(2)16-27-23)12-17-7-8-22(26)24(9-17)32-21-5-3-4-6-21/h7-9,15-16,18-21H,3-6,10-14H2,1-2H3/t18-,19+,20?
InChIKeyBHCXDAMJQOPWKM-YOFSQIOKSA-N
MW440.56 g/mol
LogP3.86
Rot. Bonds6

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

N-[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-[(3-cyclopentyloxy-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide (PubChem CID 46216733) has the molecular formula C25H33FN4O2 and a molecular weight of 440.56 g/mol. Its IUPAC name is N-[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-[(3-cyclopentyloxy-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-[(3-cyclopentyloxy-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide
PubChem CID46216733
Molecular FormulaC25H33FN4O2
Molecular Weight440.56 g/mol
Exact Mass440.26
IUPAC NameN-[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-[(3-cyclopentyloxy-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide
SMILESCN1C[C@H]2CC(N(Cc3ccc(F)c(OC4CCCC4)c3)C(=O)c3cn(C)cn3)C[C@H]2C1
InChIInChI=1S/C25H33FN4O2/c1-28-13-18-10-20(11-19(18)14-28)30(25(31)23-15-29(2)16-27-23)12-17-7-8-22(26)24(9-17)32-21-5-3-4-6-21/h7-9,15-16,18-21H,3-6,10-14H2,1-2H3/t18-,19+,20?
InChIKeyBHCXDAMJQOPWKM-YOFSQIOKSA-N
XLogP3.86
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-[(3-cyclopentyloxy-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-[(3-cyclopentyloxy-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide (CID 46216733) is N-[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-[(3-cyclopentyloxy-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-[(3-cyclopentyloxy-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-[(3-cyclopentyloxy-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide is CN1C[C@H]2CC(N(Cc3ccc(F)c(OC4CCCC4)c3)C(=O)c3cn(C)cn3)C[C@H]2C1.
What is the InChIKey of N-[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-[(3-cyclopentyloxy-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide?
The InChIKey is BHCXDAMJQOPWKM-YOFSQIOKSA-N. The full InChI is InChI=1S/C25H33FN4O2/c1-28-13-18-10-20(11-19(18)14-28)30(25(31)23-15-29(2)16-27-23)12-17-7-8-22(26)24(9-17)32-21-5-3-4-6-21/h7-9,15-16,18-21H,3-6,10-14H2,1-2H3/t18-,19+,20?.
What are the key properties of N-[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-[(3-cyclopentyloxy-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide?
N-[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-[(3-cyclopentyloxy-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide has a molecular weight of 440.56 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-[(3-cyclopentyloxy-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 46216733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).