(2R)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione

C36H43FN4O2S — CID 157264411

IUPAC(2R)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)CC(CC(C)C)C(=O)N3CC4CC3CN4c3cccc(F)c3)ccc21
InChIInChI=1S/C36H43FN4O2S/c1-5-27(6-2)41-33-13-12-24(16-32(33)38-35(41)20-31-11-8-14-44-31)34(42)17-25(15-23(3)4)36(43)40-22-29-19-30(40)21-39(29)28-10-7-9-26(37)18-28/h7-14,16,18,23,25,27,29-30H,5-6,15,17,19-22H2,1-4H3
InChIKeyAXVHQSKDLIPTIY-UHFFFAOYSA-N
MW614.83 g/mol
LogP7.91
Rot. Bonds12

About (2R)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione

(2R)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione (PubChem CID 157264411) has the molecular formula C36H43FN4O2S and a molecular weight of 614.83 g/mol. Its IUPAC name is (2R)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione.

Molecular Properties

Compound Name(2R)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione
PubChem CID157264411
Molecular FormulaC36H43FN4O2S
Molecular Weight614.83 g/mol
Exact Mass614.31
IUPAC Name(2R)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)CC(CC(C)C)C(=O)N3CC4CC3CN4c3cccc(F)c3)ccc21
InChIInChI=1S/C36H43FN4O2S/c1-5-27(6-2)41-33-13-12-24(16-32(33)38-35(41)20-31-11-8-14-44-31)34(42)17-25(15-23(3)4)36(43)40-22-29-19-30(40)21-39(29)28-10-7-9-26(37)18-28/h7-14,16,18,23,25,27,29-30H,5-6,15,17,19-22H2,1-4H3
InChIKeyAXVHQSKDLIPTIY-UHFFFAOYSA-N
XLogP7.91
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.83
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione with MolForge

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Related Compounds

1-(3-aminopropyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10114123
N-cyclohexyl-N-methyl-1-(3-(methylamino)-3-oxopropyl)-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10151831
N-cyclohexyl-N-methyl-1-propyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10194689
1-(5-amino-5-oxopentyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10195646
1-(3-amino-3-oxopropyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10288395
1-(4-amino-4-oxobutyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10310783
N,N-diisopentyl-3-(3-(piperidin-1-yl)propyl)-2-(thiophen-3-ylamino)-3H-benzo[d]imidazole-5-carboxamide
CID 44432954
2-(benzo[b]thiophen-2-yl)-N,N-diisopentyl-3-(3-(piperidin-1-yl)propyl)-3H-benzo[d]imidazole-5-carboxamide
CID 44432963
6-Fluoro-1-methyl-2-[7-(2-methylpropyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]benzimidazole-4-carboxamide
CID 141466124
3-(3-aminopropyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carboxamido)-3H-benzo[d]imidazole-5-carboxamide
CID 44432432
1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-thiophen-2-ylbenzimidazole-5-carboxamide
CID 127043981
1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-thiophen-3-ylbenzimidazole-5-carboxamide
CID 127044125

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione?
The IUPAC name of (2R)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione (CID 157264411) is (2R)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione.
What is the SMILES notation for (2R)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione?
The canonical SMILES for (2R)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione is CCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)CC(CC(C)C)C(=O)N3CC4CC3CN4c3cccc(F)c3)ccc21.
What is the InChIKey of (2R)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione?
The InChIKey is AXVHQSKDLIPTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43FN4O2S/c1-5-27(6-2)41-33-13-12-24(16-32(33)38-35(41)20-31-11-8-14-44-31)34(42)17-25(15-23(3)4)36(43)40-22-29-19-30(40)21-39(29)28-10-7-9-26(37)18-28/h7-14,16,18,23,25,27,29-30H,5-6,15,17,19-22H2,1-4H3.
What are the key properties of (2R)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione?
(2R)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione has a molecular weight of 614.83 g/mol, XLogP of 7.91, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione is sourced from PubChem (CID 157264411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).