1-butanoyl-1'-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-2'-one

C25H30F3N5O2 — CID 139499967

IUPAC1-butanoyl-1'-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-2'-one
SMILESCCCC(=O)N1CC2(C1)C(=O)N(Cc1nc3c(n1CCCC(F)(F)F)CCCC3)c1cnccc12
InChIInChI=1S/C25H30F3N5O2/c1-2-6-22(34)31-15-24(16-31)17-9-11-29-13-20(17)33(23(24)35)14-21-30-18-7-3-4-8-19(18)32(21)12-5-10-25(26,27)28/h9,11,13H,2-8,10,12,14-16H2,1H3
InChIKeyGIHMROWUCGNAJQ-UHFFFAOYSA-N
MW489.54 g/mol
LogP3.93
Rot. Bonds7

About 1-butanoyl-1'-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-2'-one

1-butanoyl-1'-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-2'-one (PubChem CID 139499967) has the molecular formula C25H30F3N5O2 and a molecular weight of 489.54 g/mol. Its IUPAC name is 1-butanoyl-1'-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-2'-one.

Molecular Properties

Compound Name1-butanoyl-1'-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-2'-one
PubChem CID139499967
Molecular FormulaC25H30F3N5O2
Molecular Weight489.54 g/mol
Exact Mass489.24
IUPAC Name1-butanoyl-1'-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-2'-one
SMILESCCCC(=O)N1CC2(C1)C(=O)N(Cc1nc3c(n1CCCC(F)(F)F)CCCC3)c1cnccc12
InChIInChI=1S/C25H30F3N5O2/c1-2-6-22(34)31-15-24(16-31)17-9-11-29-13-20(17)33(23(24)35)14-21-30-18-7-3-4-8-19(18)32(21)12-5-10-25(26,27)28/h9,11,13H,2-8,10,12,14-16H2,1H3
InChIKeyGIHMROWUCGNAJQ-UHFFFAOYSA-N
XLogP3.93
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-butanoyl-1'-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-butanoyl-1'-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-2'-one?
The IUPAC name of 1-butanoyl-1'-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-2'-one (CID 139499967) is 1-butanoyl-1'-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-2'-one.
What is the SMILES notation for 1-butanoyl-1'-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-2'-one?
The canonical SMILES for 1-butanoyl-1'-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-2'-one is CCCC(=O)N1CC2(C1)C(=O)N(Cc1nc3c(n1CCCC(F)(F)F)CCCC3)c1cnccc12.
What is the InChIKey of 1-butanoyl-1'-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-2'-one?
The InChIKey is GIHMROWUCGNAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O2/c1-2-6-22(34)31-15-24(16-31)17-9-11-29-13-20(17)33(23(24)35)14-21-30-18-7-3-4-8-19(18)32(21)12-5-10-25(26,27)28/h9,11,13H,2-8,10,12,14-16H2,1H3.
What are the key properties of 1-butanoyl-1'-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-2'-one?
1-butanoyl-1'-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-2'-one has a molecular weight of 489.54 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butanoyl-1'-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-2'-one is sourced from PubChem (CID 139499967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).