6-[(8-cyclopentyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)

C23H25F6N5O5 — CID 155830350

IUPAC6-[(8-cyclopentyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESN#Cc1ccc(OCC2CN(C3CCCC3)Cc3cncn3C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N5O.2C2HF3O2/c20-7-15-5-6-19(22-8-15)25-13-16-10-23(17-3-1-2-4-17)12-18-9-21-14-24(18)11-16;2*3-2(4,5)1(6)7/h5-6,8-9,14,16-17H,1-4,10-13H2;2*(H,6,7)
InChIKeyWXWFUTRVUJESIT-UHFFFAOYSA-N
MW565.47 g/mol
LogP3.87
Rot. Bonds4

About 6-[(8-cyclopentyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)

6-[(8-cyclopentyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155830350) has the molecular formula C23H25F6N5O5 and a molecular weight of 565.47 g/mol. Its IUPAC name is 6-[(8-cyclopentyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-[(8-cyclopentyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
PubChem CID155830350
Molecular FormulaC23H25F6N5O5
Molecular Weight565.47 g/mol
Exact Mass565.18
IUPAC Name6-[(8-cyclopentyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESN#Cc1ccc(OCC2CN(C3CCCC3)Cc3cncn3C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N5O.2C2HF3O2/c20-7-15-5-6-19(22-8-15)25-13-16-10-23(17-3-1-2-4-17)12-18-9-21-14-24(18)11-16;2*3-2(4,5)1(6)7/h5-6,8-9,14,16-17H,1-4,10-13H2;2*(H,6,7)
InChIKeyWXWFUTRVUJESIT-UHFFFAOYSA-N
XLogP3.87
TPSA141.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.47
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[(8-cyclopentyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(8-cyclopentyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-[(8-cyclopentyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) (CID 155830350) is 6-[(8-cyclopentyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-[(8-cyclopentyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-[(8-cyclopentyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) is N#Cc1ccc(OCC2CN(C3CCCC3)Cc3cncn3C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[(8-cyclopentyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WXWFUTRVUJESIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O.2C2HF3O2/c20-7-15-5-6-19(22-8-15)25-13-16-10-23(17-3-1-2-4-17)12-18-9-21-14-24(18)11-16;2*3-2(4,5)1(6)7/h5-6,8-9,14,16-17H,1-4,10-13H2;2*(H,6,7).
What are the key properties of 6-[(8-cyclopentyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
6-[(8-cyclopentyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 565.47 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(8-cyclopentyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155830350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).