[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]imino-[3-(trifluoromethyl)benzoyl]iminoazanium

C21H14F3N6O+ — CID 174729385

IUPAC[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]imino-[3-(trifluoromethyl)benzoyl]iminoazanium
SMILESO=C(N=[N+]=Nc1ccc(Cc2c[nH]c3ncccc23)cn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H13F3N6O/c22-21(23,24)16-4-1-3-14(10-16)20(31)29-30-28-18-7-6-13(11-26-18)9-15-12-27-19-17(15)5-2-8-25-19/h1-8,10-12H,9H2/p+1
InChIKeyCQEKZUVNLZNINS-UHFFFAOYSA-O
MW423.38 g/mol
LogP5.01
Rot. Bonds4

About [5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]imino-[3-(trifluoromethyl)benzoyl]iminoazanium

[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]imino-[3-(trifluoromethyl)benzoyl]iminoazanium (PubChem CID 174729385) has the molecular formula C21H14F3N6O+ and a molecular weight of 423.38 g/mol. Its IUPAC name is [5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]imino-[3-(trifluoromethyl)benzoyl]iminoazanium.

Molecular Properties

Compound Name[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]imino-[3-(trifluoromethyl)benzoyl]iminoazanium
PubChem CID174729385
Molecular FormulaC21H14F3N6O+
Molecular Weight423.38 g/mol
Exact Mass423.12
IUPAC Name[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]imino-[3-(trifluoromethyl)benzoyl]iminoazanium
SMILESO=C(N=[N+]=Nc1ccc(Cc2c[nH]c3ncccc23)cn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H13F3N6O/c22-21(23,24)16-4-1-3-14(10-16)20(31)29-30-28-18-7-6-13(11-26-18)9-15-12-27-19-17(15)5-2-8-25-19/h1-8,10-12H,9H2/p+1
InChIKeyCQEKZUVNLZNINS-UHFFFAOYSA-O
XLogP5.01
TPSA97.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.38
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-[(6-bromo-3-pyridinyl)methyl]-1H-pyrrolo[2,3-b]pyridine;2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide
CID 159400183
1-phenyl-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenyl]ethanone
CID 58065947
1-(3,4-dichlorophenyl)-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethanone
CID 58442266
5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[2-(trifluoromethyl)phenyl]pyridin-2-amine
CID 141359883
5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
CID 24955367
5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine
CID 67201045
3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine
CID 12037446
3-[[6-[2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58442263
6-chloropyridine-3-carbonyl chloride;(6-chloro-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;methane;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[[3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]methanol;1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[[3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]methanone;[3-(trifluoromethyl)phenyl]methanol;3-[[6-[[3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 157343541
1-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 146642431
3-[(3-methylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58086816
1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methanone
CID 11632642

Frequently Asked Questions

What is the IUPAC name of [5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]imino-[3-(trifluoromethyl)benzoyl]iminoazanium?
The IUPAC name of [5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]imino-[3-(trifluoromethyl)benzoyl]iminoazanium (CID 174729385) is [5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]imino-[3-(trifluoromethyl)benzoyl]iminoazanium.
What is the SMILES notation for [5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]imino-[3-(trifluoromethyl)benzoyl]iminoazanium?
The canonical SMILES for [5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]imino-[3-(trifluoromethyl)benzoyl]iminoazanium is O=C(N=[N+]=Nc1ccc(Cc2c[nH]c3ncccc23)cn1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]imino-[3-(trifluoromethyl)benzoyl]iminoazanium?
The InChIKey is CQEKZUVNLZNINS-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H13F3N6O/c22-21(23,24)16-4-1-3-14(10-16)20(31)29-30-28-18-7-6-13(11-26-18)9-15-12-27-19-17(15)5-2-8-25-19/h1-8,10-12H,9H2/p+1.
What are the key properties of [5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]imino-[3-(trifluoromethyl)benzoyl]iminoazanium?
[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]imino-[3-(trifluoromethyl)benzoyl]iminoazanium has a molecular weight of 423.38 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]imino-[3-(trifluoromethyl)benzoyl]iminoazanium is sourced from PubChem (CID 174729385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).