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Iron;N-[2-(2-methanidylpyrimidin-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]cyclopropanecarboxamide

C16H14Fe3N5O- — CID 171432742

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACiron;N-[2-(2-methanidylpyrimidin-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]cyclopropanecarboxamide
SMILES[CH2-]c1nccc(-c2cc3cnc(NC(=O)C4CC4)cc3[nH]2)n1.[Fe].[Fe].[Fe]
InChIInChI=1S/C16H14N5O.3Fe/c1-9-17-5-4-12(19-9)14-6-11-8-18-15(7-13(11)20-14)21-16(22)10-2-3-10;;;/h4-8,10,20H,1-3H2,(H,18,21,22);;;/q-1;;;
InChIKeyFCLZBUMQPIHRKE-UHFFFAOYSA-N
MW459.86 g/mol
LogP2.54
Rot. Bonds3

About Iron;N-[2-(2-methanidylpyrimidin-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]cyclopropanecarboxamide

Iron;N-[2-(2-methanidylpyrimidin-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 171432742) has the molecular formula C16H14Fe3N5O- and a molecular weight of 459.86 g/mol. Its IUPAC name is iron;N-[2-(2-methanidylpyrimidin-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameIron;N-[2-(2-methanidylpyrimidin-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]cyclopropanecarboxamide
PubChem CID171432742
Molecular FormulaC16H14Fe3N5O-
Molecular Weight459.86 g/mol
Exact Mass459.93
IUPAC Nameiron;N-[2-(2-methanidylpyrimidin-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]cyclopropanecarboxamide
SMILES[CH2-]c1nccc(-c2cc3cnc(NC(=O)C4CC4)cc3[nH]2)n1.[Fe].[Fe].[Fe]
InChIInChI=1S/C16H14N5O.3Fe/c1-9-17-5-4-12(19-9)14-6-11-8-18-15(7-13(11)20-14)21-16(22)10-2-3-10;;;/h4-8,10,20H,1-3H2,(H,18,21,22);;;/q-1;;;
InChIKeyFCLZBUMQPIHRKE-UHFFFAOYSA-N
XLogP2.54
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.86
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Iron;N-[2-(2-methanidylpyrimidin-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]cyclopropanecarboxamide?
The IUPAC name of Iron;N-[2-(2-methanidylpyrimidin-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]cyclopropanecarboxamide (CID 171432742) is iron;N-[2-(2-methanidylpyrimidin-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]cyclopropanecarboxamide.
What is the SMILES notation for Iron;N-[2-(2-methanidylpyrimidin-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]cyclopropanecarboxamide?
The canonical SMILES for Iron;N-[2-(2-methanidylpyrimidin-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]cyclopropanecarboxamide is [CH2-]c1nccc(-c2cc3cnc(NC(=O)C4CC4)cc3[nH]2)n1.[Fe].[Fe].[Fe].
What is the InChIKey of Iron;N-[2-(2-methanidylpyrimidin-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]cyclopropanecarboxamide?
The InChIKey is FCLZBUMQPIHRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N5O.3Fe/c1-9-17-5-4-12(19-9)14-6-11-8-18-15(7-13(11)20-14)21-16(22)10-2-3-10;;;/h4-8,10,20H,1-3H2,(H,18,21,22);;;/q-1;;;.
What are the key properties of Iron;N-[2-(2-methanidylpyrimidin-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]cyclopropanecarboxamide?
Iron;N-[2-(2-methanidylpyrimidin-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 459.86 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Iron;N-[2-(2-methanidylpyrimidin-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 171432742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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