N-[N'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-6-(trifluoromethyl)pyridine-3-carboxamide

C17H18F6N6O — CID 88534821

IUPACN-[N'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCC(C)(C)C/N=C(\NC(=O)c1ccc(C(F)(F)F)nc1)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C17H18F6N6O/c1-15(2,3)8-25-14(26-12-6-11(28-29-12)17(21,22)23)27-13(30)9-4-5-10(24-7-9)16(18,19)20/h4-7H,8H2,1-3H3,(H3,25,26,27,28,29,30)
InChIKeyAKCBJQFQEIOOTG-UHFFFAOYSA-N
MW436.36 g/mol
LogP4.09
Rot. Bonds3

About N-[N'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-6-(trifluoromethyl)pyridine-3-carboxamide

N-[N'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 88534821) has the molecular formula C17H18F6N6O and a molecular weight of 436.36 g/mol. Its IUPAC name is N-[N'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[N'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID88534821
Molecular FormulaC17H18F6N6O
Molecular Weight436.36 g/mol
Exact Mass436.14
IUPAC NameN-[N'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCC(C)(C)C/N=C(\NC(=O)c1ccc(C(F)(F)F)nc1)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C17H18F6N6O/c1-15(2,3)8-25-14(26-12-6-11(28-29-12)17(21,22)23)27-13(30)9-4-5-10(24-7-9)16(18,19)20/h4-7H,8H2,1-3H3,(H3,25,26,27,28,29,30)
InChIKeyAKCBJQFQEIOOTG-UHFFFAOYSA-N
XLogP4.09
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[N'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-6-(trifluoromethyl)pyridine-3-carboxamide (CID 88534821) is N-[N'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[N'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[N'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-6-(trifluoromethyl)pyridine-3-carboxamide is CC(C)(C)C/N=C(\NC(=O)c1ccc(C(F)(F)F)nc1)Nc1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of N-[N'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is AKCBJQFQEIOOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F6N6O/c1-15(2,3)8-25-14(26-12-6-11(28-29-12)17(21,22)23)27-13(30)9-4-5-10(24-7-9)16(18,19)20/h4-7H,8H2,1-3H3,(H3,25,26,27,28,29,30).
What are the key properties of N-[N'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[N'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 436.36 g/mol, XLogP of 4.09, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 88534821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).