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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Related Compounds

1-tert-butyl-N-[[4-[3-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxy-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide
CID 156538784
1-tert-butyl-N-[[2-methyl-4-(3-piperidin-4-yloxy-4-pyridinyl)phenyl]methyl]triazole-4-carboxamide
CID 156561097
1-tert-butyl-N-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]-2-oxopyrrolidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide
CID 162725222
1-tert-butyl-N-[[4-[3-[(3R)-3-[ethyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide
CID 162725054
1-tert-butyl-N-[[2-methyl-4-[3-[(3S)-3-(methylamino)piperidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide
CID 162725169
1-tert-butyl-N-[[2-methyl-4-[3-[3-(methylamino)piperidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide;hydrochloride
CID 162725209
1-tert-butyl-N-[[2-methyl-4-(5-piperazin-1-ylpyrimidin-4-yl)phenyl]methyl]triazole-4-carboxamide
CID 162725118
1-tert-butyl-5-[[2-methyl-4-[3-(1-prop-2-enoylpiperidin-3-yl)-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide
CID 170551171
5-tert-butyl-N-[[2-methyl-4-[3-[4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 162725093
5-tert-butyl-N-[[2-methyl-4-[3-[[(2R)-1-prop-2-enoylpiperidine-2-carbonyl]amino]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 156538621
benzyl 2-[[4-[4-[[(1-tert-butyltriazole-4-carbonyl)amino]methyl]-2-fluoro-3-methylphenyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
CID 156538685
N-tert-butyl-1-[[4-[3-[3-[ethyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide
CID 169083061

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).