N-[3-(4-cyclobutyl-4-methyl-1,2,4-triazol-4-ium-3-yl)phenyl]-4-(6-cyclopropyl-3-pyridinyl)pyridine-2-carboxamide

C27H27N6O+ — CID 123322906

IUPACN-[3-(4-cyclobutyl-4-methyl-1,2,4-triazol-4-ium-3-yl)phenyl]-4-(6-cyclopropyl-3-pyridinyl)pyridine-2-carboxamide
SMILESC[N+]1(C2CCC2)C=NN=C1c1cccc(NC(=O)c2cc(-c3ccc(C4CC4)nc3)ccn2)c1
InChIInChI=1S/C27H26N6O/c1-33(23-6-3-7-23)17-30-32-26(33)20-4-2-5-22(14-20)31-27(34)25-15-19(12-13-28-25)21-10-11-24(29-16-21)18-8-9-18/h2,4-5,10-18,23H,3,6-9H2,1H3/p+1
InChIKeyZBZZSRVADAMHKG-UHFFFAOYSA-O
MW451.55 g/mol
LogP4.98
Rot. Bonds6

About N-[3-(4-cyclobutyl-4-methyl-1,2,4-triazol-4-ium-3-yl)phenyl]-4-(6-cyclopropyl-3-pyridinyl)pyridine-2-carboxamide

N-[3-(4-cyclobutyl-4-methyl-1,2,4-triazol-4-ium-3-yl)phenyl]-4-(6-cyclopropyl-3-pyridinyl)pyridine-2-carboxamide (PubChem CID 123322906) has the molecular formula C27H27N6O+ and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[3-(4-cyclobutyl-4-methyl-1,2,4-triazol-4-ium-3-yl)phenyl]-4-(6-cyclopropyl-3-pyridinyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-cyclobutyl-4-methyl-1,2,4-triazol-4-ium-3-yl)phenyl]-4-(6-cyclopropyl-3-pyridinyl)pyridine-2-carboxamide
PubChem CID123322906
Molecular FormulaC27H27N6O+
Molecular Weight451.55 g/mol
Exact Mass451.22
IUPAC NameN-[3-(4-cyclobutyl-4-methyl-1,2,4-triazol-4-ium-3-yl)phenyl]-4-(6-cyclopropyl-3-pyridinyl)pyridine-2-carboxamide
SMILESC[N+]1(C2CCC2)C=NN=C1c1cccc(NC(=O)c2cc(-c3ccc(C4CC4)nc3)ccn2)c1
InChIInChI=1S/C27H26N6O/c1-33(23-6-3-7-23)17-30-32-26(33)20-4-2-5-22(14-20)31-27(34)25-15-19(12-13-28-25)21-10-11-24(29-16-21)18-8-9-18/h2,4-5,10-18,23H,3,6-9H2,1H3/p+1
InChIKeyZBZZSRVADAMHKG-UHFFFAOYSA-O
XLogP4.98
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyclobutyl-4-methyl-1,2,4-triazol-4-ium-3-yl)phenyl]-4-(6-cyclopropyl-3-pyridinyl)pyridine-2-carboxamide?
The IUPAC name of N-[3-(4-cyclobutyl-4-methyl-1,2,4-triazol-4-ium-3-yl)phenyl]-4-(6-cyclopropyl-3-pyridinyl)pyridine-2-carboxamide (CID 123322906) is N-[3-(4-cyclobutyl-4-methyl-1,2,4-triazol-4-ium-3-yl)phenyl]-4-(6-cyclopropyl-3-pyridinyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-(4-cyclobutyl-4-methyl-1,2,4-triazol-4-ium-3-yl)phenyl]-4-(6-cyclopropyl-3-pyridinyl)pyridine-2-carboxamide?
The canonical SMILES for N-[3-(4-cyclobutyl-4-methyl-1,2,4-triazol-4-ium-3-yl)phenyl]-4-(6-cyclopropyl-3-pyridinyl)pyridine-2-carboxamide is C[N+]1(C2CCC2)C=NN=C1c1cccc(NC(=O)c2cc(-c3ccc(C4CC4)nc3)ccn2)c1.
What is the InChIKey of N-[3-(4-cyclobutyl-4-methyl-1,2,4-triazol-4-ium-3-yl)phenyl]-4-(6-cyclopropyl-3-pyridinyl)pyridine-2-carboxamide?
The InChIKey is ZBZZSRVADAMHKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H26N6O/c1-33(23-6-3-7-23)17-30-32-26(33)20-4-2-5-22(14-20)31-27(34)25-15-19(12-13-28-25)21-10-11-24(29-16-21)18-8-9-18/h2,4-5,10-18,23H,3,6-9H2,1H3/p+1.
What are the key properties of N-[3-(4-cyclobutyl-4-methyl-1,2,4-triazol-4-ium-3-yl)phenyl]-4-(6-cyclopropyl-3-pyridinyl)pyridine-2-carboxamide?
N-[3-(4-cyclobutyl-4-methyl-1,2,4-triazol-4-ium-3-yl)phenyl]-4-(6-cyclopropyl-3-pyridinyl)pyridine-2-carboxamide has a molecular weight of 451.55 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyclobutyl-4-methyl-1,2,4-triazol-4-ium-3-yl)phenyl]-4-(6-cyclopropyl-3-pyridinyl)pyridine-2-carboxamide is sourced from PubChem (CID 123322906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).