1-[4-methoxy-7-[2-(methylaminomethyl)-1,3-thiazol-4-yl]-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

C28H27F3N10O5S — CID 162110187

About 1-[4-methoxy-7-[2-(methylaminomethyl)-1,3-thiazol-4-yl]-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-[4-methoxy-7-[2-(methylaminomethyl)-1,3-thiazol-4-yl]-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 162110187) has the molecular formula C28H27F3N10O5S and a molecular weight of 672.65 g/mol. Its IUPAC name is 1-[4-methoxy-7-[2-(methylaminomethyl)-1,3-thiazol-4-yl]-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-[4-methoxy-7-[2-(methylaminomethyl)-1,3-thiazol-4-yl]-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: 162110187
• Molecular Formula: C28H27F3N10O5S
• Molecular Weight: 672.65 g/mol
• Exact Mass: 672.18
• IUPAC Name: 1-[4-methoxy-7-[2-(methylaminomethyl)-1,3-thiazol-4-yl]-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: CNCc1nc(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(c5nnnn5-c5ccccc5)CC4)c[nH]c23)cs1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H26N10O3S.C2HF3O2/c1-27-14-20-30-18(15-40-20)22-23-21(19(39-2)13-29-22)17(12-28-23)24(37)25(38)34-8-10-35(11-9-34)26-31-32-33-36(26)16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-7,12-13,15,27-28H,8-11,14H2,1-2H3;(H,6,7)
• InChIKey: ZGAXRFONERDGFO-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 184.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.65
LogP ≤ 5	2.55
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-[4-methoxy-7-[2-(methylaminomethyl)-1,3-thiazol-4-yl]-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-[4-methoxy-7-[2-(methylaminomethyl)-1,3-thiazol-4-yl]-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 162110187) is 1-[4-methoxy-7-[2-(methylaminomethyl)-1,3-thiazol-4-yl]-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-[4-methoxy-7-[2-(methylaminomethyl)-1,3-thiazol-4-yl]-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-[4-methoxy-7-[2-(methylaminomethyl)-1,3-thiazol-4-yl]-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 CNCc1nc(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(c5nnnn5-c5ccccc5)CC4)c[nH]c23)cs1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[4-methoxy-7-[2-(methylaminomethyl)-1,3-thiazol-4-yl]-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 ZGAXRFONERDGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N10O3S.C2HF3O2/c1-27-14-20-30-18(15-40-20)22-23-21(19(39-2)13-29-22)17(12-28-23)24(37)25(38)34-8-10-35(11-9-34)26-31-32-33-36(26)16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-7,12-13,15,27-28H,8-11,14H2,1-2H3;(H,6,7).

What are the key properties of 1-[4-methoxy-7-[2-(methylaminomethyl)-1,3-thiazol-4-yl]-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-[4-methoxy-7-[2-(methylaminomethyl)-1,3-thiazol-4-yl]-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 672.65 g/mol, XLogP of 2.55, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methoxy-7-[2-(methylaminomethyl)-1,3-thiazol-4-yl]-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 162110187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).