1-[7-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1H-pyrazol-3-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;2,2,2-trifluoroacetic acid

C32H37F3N12O5 — CID 157105613

About 1-[7-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1H-pyrazol-3-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;2,2,2-trifluoroacetic acid

1-[7-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1H-pyrazol-3-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;2,2,2-trifluoroacetic acid (PubChem CID 157105613) has the molecular formula C32H37F3N12O5 and a molecular weight of 726.72 g/mol. Its IUPAC name is 1-[7-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1H-pyrazol-3-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[7-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1H-pyrazol-3-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 157105613
• Molecular Formula: C32H37F3N12O5
• Molecular Weight: 726.72 g/mol
• Exact Mass: 726.30
• IUPAC Name: 1-[7-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1H-pyrazol-3-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;2,2,2-trifluoroacetic acid
• SMILES: COc1cnc(-c2cc(CN(C)CCN(C)C)[nH]n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nnnn4-c4ccccc4)CC3)c12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H36N12O3.C2HF3O2/c1-38(2)10-11-39(3)19-20-16-23(34-33-20)26-27-25(24(45-4)18-32-26)22(17-31-27)28(43)29(44)40-12-14-41(15-13-40)30-35-36-37-42(30)21-8-6-5-7-9-21;3-2(4,5)1(6)7/h5-9,16-18,31H,10-15,19H2,1-4H3,(H,33,34);(H,6,7)
• InChIKey: AGGMVERTMIJYHE-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 194.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.72
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1H-pyrazol-3-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[7-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1H-pyrazol-3-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;2,2,2-trifluoroacetic acid (CID 157105613) is 1-[7-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1H-pyrazol-3-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[7-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1H-pyrazol-3-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[7-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1H-pyrazol-3-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;2,2,2-trifluoroacetic acid is COc1cnc(-c2cc(CN(C)CCN(C)C)[nH]n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nnnn4-c4ccccc4)CC3)c12.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[7-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1H-pyrazol-3-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;2,2,2-trifluoroacetic acid?

The InChIKey is AGGMVERTMIJYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N12O3.C2HF3O2/c1-38(2)10-11-39(3)19-20-16-23(34-33-20)26-27-25(24(45-4)18-32-26)22(17-31-27)28(43)29(44)40-12-14-41(15-13-40)30-35-36-37-42(30)21-8-6-5-7-9-21;3-2(4,5)1(6)7/h5-9,16-18,31H,10-15,19H2,1-4H3,(H,33,34);(H,6,7).

What are the key properties of 1-[7-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1H-pyrazol-3-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;2,2,2-trifluoroacetic acid?

1-[7-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1H-pyrazol-3-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;2,2,2-trifluoroacetic acid has a molecular weight of 726.72 g/mol, XLogP of 2.10, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1H-pyrazol-3-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157105613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).