3-nitro-5-piperazin-1-yl-1H-pyrrolo[3,2-b]pyridine;2,2,2-trifluoroacetic acid

C13H14F3N5O4 — CID 175753637

IUPAC3-nitro-5-piperazin-1-yl-1H-pyrrolo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=[N+]([O-])c1c[nH]c2ccc(N3CCNCC3)nc12
InChIInChI=1S/C11H13N5O2.C2HF3O2/c17-16(18)9-7-13-8-1-2-10(14-11(8)9)15-5-3-12-4-6-15;3-2(4,5)1(6)7/h1-2,7,12-13H,3-6H2;(H,6,7)
InChIKeyYREVMTAUSSRVPH-UHFFFAOYSA-N
MW361.28 g/mol
LogP1.51
Rot. Bonds2

About 3-nitro-5-piperazin-1-yl-1H-pyrrolo[3,2-b]pyridine;2,2,2-trifluoroacetic acid

3-nitro-5-piperazin-1-yl-1H-pyrrolo[3,2-b]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 175753637) has the molecular formula C13H14F3N5O4 and a molecular weight of 361.28 g/mol. Its IUPAC name is 3-nitro-5-piperazin-1-yl-1H-pyrrolo[3,2-b]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-nitro-5-piperazin-1-yl-1H-pyrrolo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
PubChem CID175753637
Molecular FormulaC13H14F3N5O4
Molecular Weight361.28 g/mol
Exact Mass361.10
IUPAC Name3-nitro-5-piperazin-1-yl-1H-pyrrolo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=[N+]([O-])c1c[nH]c2ccc(N3CCNCC3)nc12
InChIInChI=1S/C11H13N5O2.C2HF3O2/c17-16(18)9-7-13-8-1-2-10(14-11(8)9)15-5-3-12-4-6-15;3-2(4,5)1(6)7/h1-2,7,12-13H,3-6H2;(H,6,7)
InChIKeyYREVMTAUSSRVPH-UHFFFAOYSA-N
XLogP1.51
TPSA124.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-piperazin-1-yl-1H-pyrrolo[3,2-b]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-nitro-5-piperazin-1-yl-1H-pyrrolo[3,2-b]pyridine;2,2,2-trifluoroacetic acid (CID 175753637) is 3-nitro-5-piperazin-1-yl-1H-pyrrolo[3,2-b]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-nitro-5-piperazin-1-yl-1H-pyrrolo[3,2-b]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-nitro-5-piperazin-1-yl-1H-pyrrolo[3,2-b]pyridine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=[N+]([O-])c1c[nH]c2ccc(N3CCNCC3)nc12.
What is the InChIKey of 3-nitro-5-piperazin-1-yl-1H-pyrrolo[3,2-b]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is YREVMTAUSSRVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2.C2HF3O2/c17-16(18)9-7-13-8-1-2-10(14-11(8)9)15-5-3-12-4-6-15;3-2(4,5)1(6)7/h1-2,7,12-13H,3-6H2;(H,6,7).
What are the key properties of 3-nitro-5-piperazin-1-yl-1H-pyrrolo[3,2-b]pyridine;2,2,2-trifluoroacetic acid?
3-nitro-5-piperazin-1-yl-1H-pyrrolo[3,2-b]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 361.28 g/mol, XLogP of 1.51, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-piperazin-1-yl-1H-pyrrolo[3,2-b]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175753637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).