2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4-carboximidamide;dihydrochloride

C9H10Cl2F2N4 — CID 118224918

IUPAC2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccnc2[nH]c(C(F)F)cc12
InChIInChI=1S/C9H8F2N4.2ClH/c10-7(11)6-3-5-4(8(12)13)1-2-14-9(5)15-6;;/h1-3,7H,(H3,12,13)(H,14,15);2*1H
InChIKeyBEHBUQHPUBESFK-UHFFFAOYSA-N
MW283.11 g/mol
LogP2.63
Rot. Bonds2

About 2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4-carboximidamide;dihydrochloride

2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4-carboximidamide;dihydrochloride (PubChem CID 118224918) has the molecular formula C9H10Cl2F2N4 and a molecular weight of 283.11 g/mol. Its IUPAC name is 2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4-carboximidamide;dihydrochloride.

Molecular Properties

Compound Name2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4-carboximidamide;dihydrochloride
PubChem CID118224918
Molecular FormulaC9H10Cl2F2N4
Molecular Weight283.11 g/mol
Exact Mass282.03
IUPAC Name2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccnc2[nH]c(C(F)F)cc12
InChIInChI=1S/C9H8F2N4.2ClH/c10-7(11)6-3-5-4(8(12)13)1-2-14-9(5)15-6;;/h1-3,7H,(H3,12,13)(H,14,15);2*1H
InChIKeyBEHBUQHPUBESFK-UHFFFAOYSA-N
XLogP2.63
TPSA78.55 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.11
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4-carboximidamide;dihydrochloride?
The IUPAC name of 2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4-carboximidamide;dihydrochloride (CID 118224918) is 2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4-carboximidamide;dihydrochloride.
What is the SMILES notation for 2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4-carboximidamide;dihydrochloride?
The canonical SMILES for 2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4-carboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccnc2[nH]c(C(F)F)cc12.
What is the InChIKey of 2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4-carboximidamide;dihydrochloride?
The InChIKey is BEHBUQHPUBESFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N4.2ClH/c10-7(11)6-3-5-4(8(12)13)1-2-14-9(5)15-6;;/h1-3,7H,(H3,12,13)(H,14,15);2*1H.
What are the key properties of 2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4-carboximidamide;dihydrochloride?
2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4-carboximidamide;dihydrochloride has a molecular weight of 283.11 g/mol, XLogP of 2.63, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4-carboximidamide;dihydrochloride is sourced from PubChem (CID 118224918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).