N'-[N-(2-methyl-4-pyridinyl)-C-(1H-pyrrol-2-yl)carbonimidoyl]-6-(trifluoromethyl)pyridine-2-carboximidamide

C18H15F3N6 — CID 137137549

IUPACN'-[N-(2-methyl-4-pyridinyl)-C-(1H-pyrrol-2-yl)carbonimidoyl]-6-(trifluoromethyl)pyridine-2-carboximidamide
SMILESCc1cc(/N=C(/N=C(\N)c2cccc(C(F)(F)F)n2)c2ccc[nH]2)ccn1
InChIInChI=1S/C18H15F3N6/c1-11-10-12(7-9-23-11)25-17(14-5-3-8-24-14)27-16(22)13-4-2-6-15(26-13)18(19,20)21/h2-10,24H,1H3,(H2,22,23,25,27)
InChIKeyOHSRNVIKNJNLMS-UHFFFAOYSA-N
MW372.35 g/mol
LogP3.62
Rot. Bonds3

About N'-[N-(2-methyl-4-pyridinyl)-C-(1H-pyrrol-2-yl)carbonimidoyl]-6-(trifluoromethyl)pyridine-2-carboximidamide

N'-[N-(2-methyl-4-pyridinyl)-C-(1H-pyrrol-2-yl)carbonimidoyl]-6-(trifluoromethyl)pyridine-2-carboximidamide (PubChem CID 137137549) has the molecular formula C18H15F3N6 and a molecular weight of 372.35 g/mol. Its IUPAC name is N'-[N-(2-methyl-4-pyridinyl)-C-(1H-pyrrol-2-yl)carbonimidoyl]-6-(trifluoromethyl)pyridine-2-carboximidamide.

Molecular Properties

Compound NameN'-[N-(2-methyl-4-pyridinyl)-C-(1H-pyrrol-2-yl)carbonimidoyl]-6-(trifluoromethyl)pyridine-2-carboximidamide
PubChem CID137137549
Molecular FormulaC18H15F3N6
Molecular Weight372.35 g/mol
Exact Mass372.13
IUPAC NameN'-[N-(2-methyl-4-pyridinyl)-C-(1H-pyrrol-2-yl)carbonimidoyl]-6-(trifluoromethyl)pyridine-2-carboximidamide
SMILESCc1cc(/N=C(/N=C(\N)c2cccc(C(F)(F)F)n2)c2ccc[nH]2)ccn1
InChIInChI=1S/C18H15F3N6/c1-11-10-12(7-9-23-11)25-17(14-5-3-8-24-14)27-16(22)13-4-2-6-15(26-13)18(19,20)21/h2-10,24H,1H3,(H2,22,23,25,27)
InChIKeyOHSRNVIKNJNLMS-UHFFFAOYSA-N
XLogP3.62
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N'-[N-(2-methyl-4-pyridinyl)-C-(1H-pyrrol-2-yl)carbonimidoyl]-6-(trifluoromethyl)pyridine-2-carboximidamide?
The IUPAC name of N'-[N-(2-methyl-4-pyridinyl)-C-(1H-pyrrol-2-yl)carbonimidoyl]-6-(trifluoromethyl)pyridine-2-carboximidamide (CID 137137549) is N'-[N-(2-methyl-4-pyridinyl)-C-(1H-pyrrol-2-yl)carbonimidoyl]-6-(trifluoromethyl)pyridine-2-carboximidamide.
What is the SMILES notation for N'-[N-(2-methyl-4-pyridinyl)-C-(1H-pyrrol-2-yl)carbonimidoyl]-6-(trifluoromethyl)pyridine-2-carboximidamide?
The canonical SMILES for N'-[N-(2-methyl-4-pyridinyl)-C-(1H-pyrrol-2-yl)carbonimidoyl]-6-(trifluoromethyl)pyridine-2-carboximidamide is Cc1cc(/N=C(/N=C(\N)c2cccc(C(F)(F)F)n2)c2ccc[nH]2)ccn1.
What is the InChIKey of N'-[N-(2-methyl-4-pyridinyl)-C-(1H-pyrrol-2-yl)carbonimidoyl]-6-(trifluoromethyl)pyridine-2-carboximidamide?
The InChIKey is OHSRNVIKNJNLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N6/c1-11-10-12(7-9-23-11)25-17(14-5-3-8-24-14)27-16(22)13-4-2-6-15(26-13)18(19,20)21/h2-10,24H,1H3,(H2,22,23,25,27).
What are the key properties of N'-[N-(2-methyl-4-pyridinyl)-C-(1H-pyrrol-2-yl)carbonimidoyl]-6-(trifluoromethyl)pyridine-2-carboximidamide?
N'-[N-(2-methyl-4-pyridinyl)-C-(1H-pyrrol-2-yl)carbonimidoyl]-6-(trifluoromethyl)pyridine-2-carboximidamide has a molecular weight of 372.35 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N-(2-methyl-4-pyridinyl)-C-(1H-pyrrol-2-yl)carbonimidoyl]-6-(trifluoromethyl)pyridine-2-carboximidamide is sourced from PubChem (CID 137137549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).