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

C22H23F6N5O5 — CID 155825308

About 6-[[8-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 155825308) has the molecular formula C22H23F6N5O5 and a molecular weight of 551.44 g/mol. Its IUPAC name is 6-[[8-(cyclopropylmethyl)-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 Name: 6-[[8-(cyclopropylmethyl)-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: 155825308
• Molecular Formula: C22H23F6N5O5
• Molecular Weight: 551.44 g/mol
• Exact Mass: 551.16
• IUPAC Name: 6-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
• SMILES: N#Cc1ccc(OCC2CN(CC3CC3)Cc3cncn3C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H21N5O.2C2HF3O2/c19-5-15-3-4-18(21-6-15)24-12-16-9-22(8-14-1-2-14)11-17-7-20-13-23(17)10-16;2*3-2(4,5)1(6)7/h3-4,6-7,13-14,16H,1-2,8-12H2;2*(H,6,7)
• InChIKey: VOKRKUZLZGSIDM-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 141.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.44
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[8-(cyclopropylmethyl)-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-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) (CID 155825308) is 6-[[8-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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(CC3CC3)Cc3cncn3C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 6-[[8-(cyclopropylmethyl)-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 VOKRKUZLZGSIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O.2C2HF3O2/c19-5-15-3-4-18(21-6-15)24-12-16-9-22(8-14-1-2-14)11-17-7-20-13-23(17)10-16;2*3-2(4,5)1(6)7/h3-4,6-7,13-14,16H,1-2,8-12H2;2*(H,6,7).

What are the key properties of 6-[[8-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 551.44 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[8-(cyclopropylmethyl)-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 155825308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).