1-tert-butyl-N-[[2-methyl-4-[3-(1-prop-2-enoylazetidin-3-yl)oxy-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide

C26H30N6O3 — CID 156561080

IUPAC1-tert-butyl-N-[[2-methyl-4-[3-(1-prop-2-enoylazetidin-3-yl)oxy-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide
SMILESC=CC(=O)N1CC(Oc2cnccc2-c2ccc(CNC(=O)c3cn(C(C)(C)C)nn3)c(C)c2)C1
InChIInChI=1S/C26H30N6O3/c1-6-24(33)31-14-20(15-31)35-23-13-27-10-9-21(23)18-7-8-19(17(2)11-18)12-28-25(34)22-16-32(30-29-22)26(3,4)5/h6-11,13,16,20H,1,12,14-15H2,2-5H3,(H,28,34)
InChIKeyNIDNIOUBAZRSAE-UHFFFAOYSA-N
MW474.57 g/mol
LogP3.11
Rot. Bonds7

About 1-tert-butyl-N-[[2-methyl-4-[3-(1-prop-2-enoylazetidin-3-yl)oxy-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide

1-tert-butyl-N-[[2-methyl-4-[3-(1-prop-2-enoylazetidin-3-yl)oxy-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide (PubChem CID 156561080) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 1-tert-butyl-N-[[2-methyl-4-[3-(1-prop-2-enoylazetidin-3-yl)oxy-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[[2-methyl-4-[3-(1-prop-2-enoylazetidin-3-yl)oxy-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide
PubChem CID156561080
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name1-tert-butyl-N-[[2-methyl-4-[3-(1-prop-2-enoylazetidin-3-yl)oxy-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide
SMILESC=CC(=O)N1CC(Oc2cnccc2-c2ccc(CNC(=O)c3cn(C(C)(C)C)nn3)c(C)c2)C1
InChIInChI=1S/C26H30N6O3/c1-6-24(33)31-14-20(15-31)35-23-13-27-10-9-21(23)18-7-8-19(17(2)11-18)12-28-25(34)22-16-32(30-29-22)26(3,4)5/h6-11,13,16,20H,1,12,14-15H2,2-5H3,(H,28,34)
InChIKeyNIDNIOUBAZRSAE-UHFFFAOYSA-N
XLogP3.11
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[[2-methyl-4-[3-(1-prop-2-enoylazetidin-3-yl)oxy-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-[[2-methyl-4-[3-(1-prop-2-enoylazetidin-3-yl)oxy-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide (CID 156561080) is 1-tert-butyl-N-[[2-methyl-4-[3-(1-prop-2-enoylazetidin-3-yl)oxy-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[[2-methyl-4-[3-(1-prop-2-enoylazetidin-3-yl)oxy-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[[2-methyl-4-[3-(1-prop-2-enoylazetidin-3-yl)oxy-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide is C=CC(=O)N1CC(Oc2cnccc2-c2ccc(CNC(=O)c3cn(C(C)(C)C)nn3)c(C)c2)C1.
What is the InChIKey of 1-tert-butyl-N-[[2-methyl-4-[3-(1-prop-2-enoylazetidin-3-yl)oxy-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide?
The InChIKey is NIDNIOUBAZRSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-6-24(33)31-14-20(15-31)35-23-13-27-10-9-21(23)18-7-8-19(17(2)11-18)12-28-25(34)22-16-32(30-29-22)26(3,4)5/h6-11,13,16,20H,1,12,14-15H2,2-5H3,(H,28,34).
What are the key properties of 1-tert-butyl-N-[[2-methyl-4-[3-(1-prop-2-enoylazetidin-3-yl)oxy-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide?
1-tert-butyl-N-[[2-methyl-4-[3-(1-prop-2-enoylazetidin-3-yl)oxy-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide has a molecular weight of 474.57 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[[2-methyl-4-[3-(1-prop-2-enoylazetidin-3-yl)oxy-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 156561080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).