cyclopropyl-[6-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)

C23H27F6N5O5 — CID 118746679

About cyclopropyl-[6-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)

cyclopropyl-[6-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746679) has the molecular formula C23H27F6N5O5 and a molecular weight of 567.49 g/mol. Its IUPAC name is cyclopropyl-[6-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: cyclopropyl-[6-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118746679
• Molecular Formula: C23H27F6N5O5
• Molecular Weight: 567.49 g/mol
• Exact Mass: 567.19
• IUPAC Name: cyclopropyl-[6-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(Cc1cccnc1)CC1CN(C(=O)C2CC2)Cc2nccn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H25N5O.2C2HF3O2/c1-22(10-15-3-2-6-20-9-15)11-16-12-23-8-7-21-18(23)14-24(13-16)19(25)17-4-5-17;2*3-2(4,5)1(6)7/h2-3,6-9,16-17H,4-5,10-14H2,1H3;2*(H,6,7)
• InChIKey: JXMVCGTWNZMVMO-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 128.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.49
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[6-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of cyclopropyl-[6-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;bis(2,2,2-trifluoroacetic acid) (CID 118746679) is cyclopropyl-[6-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for cyclopropyl-[6-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for cyclopropyl-[6-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;bis(2,2,2-trifluoroacetic acid) is CN(Cc1cccnc1)CC1CN(C(=O)C2CC2)Cc2nccn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of cyclopropyl-[6-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JXMVCGTWNZMVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O.2C2HF3O2/c1-22(10-15-3-2-6-20-9-15)11-16-12-23-8-7-21-18(23)14-24(13-16)19(25)17-4-5-17;2*3-2(4,5)1(6)7/h2-3,6-9,16-17H,4-5,10-14H2,1H3;2*(H,6,7).

What are the key properties of cyclopropyl-[6-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

cyclopropyl-[6-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 567.49 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[6-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).