pyrrolidin-1-yl-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid

C19H28F3N5O3 — CID 118745379

IUPACpyrrolidin-1-yl-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCCC1)N1Cc2nccn2CC(CN2CCCC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N5O.C2HF3O2/c23-17(20-8-3-4-9-20)22-13-15(11-19-6-1-2-7-19)12-21-10-5-18-16(21)14-22;3-2(4,5)1(6)7/h5,10,15H,1-4,6-9,11-14H2;(H,6,7)
InChIKeyLOIXWAGBYBGCHB-UHFFFAOYSA-N
MW431.46 g/mol
LogP2.26
Rot. Bonds2

About pyrrolidin-1-yl-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid

pyrrolidin-1-yl-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 118745379) has the molecular formula C19H28F3N5O3 and a molecular weight of 431.46 g/mol. Its IUPAC name is pyrrolidin-1-yl-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepyrrolidin-1-yl-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID118745379
Molecular FormulaC19H28F3N5O3
Molecular Weight431.46 g/mol
Exact Mass431.21
IUPAC Namepyrrolidin-1-yl-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCCC1)N1Cc2nccn2CC(CN2CCCC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N5O.C2HF3O2/c23-17(20-8-3-4-9-20)22-13-15(11-19-6-1-2-7-19)12-21-10-5-18-16(21)14-22;3-2(4,5)1(6)7/h5,10,15H,1-4,6-9,11-14H2;(H,6,7)
InChIKeyLOIXWAGBYBGCHB-UHFFFAOYSA-N
XLogP2.26
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of pyrrolidin-1-yl-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid (CID 118745379) is pyrrolidin-1-yl-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for pyrrolidin-1-yl-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for pyrrolidin-1-yl-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid is O=C(N1CCCC1)N1Cc2nccn2CC(CN2CCCC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of pyrrolidin-1-yl-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is LOIXWAGBYBGCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O.C2HF3O2/c23-17(20-8-3-4-9-20)22-13-15(11-19-6-1-2-7-19)12-21-10-5-18-16(21)14-22;3-2(4,5)1(6)7/h5,10,15H,1-4,6-9,11-14H2;(H,6,7).
What are the key properties of pyrrolidin-1-yl-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid?
pyrrolidin-1-yl-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 431.46 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).