1-tert-butyl-N-[[2-methyl-4-[3-[(3S)-3-(methylamino)piperidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide

C26H35N7O — CID 162725169

IUPAC1-tert-butyl-N-[[2-methyl-4-[3-[(3S)-3-(methylamino)piperidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide
SMILESCN[C@H]1CCCN(c2cnccc2-c2ccc(CNC(=O)c3cn(C(C)(C)C)nn3)c(C)c2)C1
InChIInChI=1S/C26H35N7O/c1-18-13-19(22-10-11-28-15-24(22)32-12-6-7-21(16-32)27-5)8-9-20(18)14-29-25(34)23-17-33(31-30-23)26(2,3)4/h8-11,13,15,17,21,27H,6-7,12,14,16H2,1-5H3,(H,29,34)/t21-/m0/s1
InChIKeyKRTQMHICRLMTEF-NRFANRHFSA-N
MW461.61 g/mol
LogP3.52
Rot. Bonds6

About 1-tert-butyl-N-[[2-methyl-4-[3-[(3S)-3-(methylamino)piperidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide

1-tert-butyl-N-[[2-methyl-4-[3-[(3S)-3-(methylamino)piperidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide (PubChem CID 162725169) has the molecular formula C26H35N7O and a molecular weight of 461.61 g/mol. Its IUPAC name is 1-tert-butyl-N-[[2-methyl-4-[3-[(3S)-3-(methylamino)piperidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[[2-methyl-4-[3-[(3S)-3-(methylamino)piperidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide
PubChem CID162725169
Molecular FormulaC26H35N7O
Molecular Weight461.61 g/mol
Exact Mass461.29
IUPAC Name1-tert-butyl-N-[[2-methyl-4-[3-[(3S)-3-(methylamino)piperidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide
SMILESCN[C@H]1CCCN(c2cnccc2-c2ccc(CNC(=O)c3cn(C(C)(C)C)nn3)c(C)c2)C1
InChIInChI=1S/C26H35N7O/c1-18-13-19(22-10-11-28-15-24(22)32-12-6-7-21(16-32)27-5)8-9-20(18)14-29-25(34)23-17-33(31-30-23)26(2,3)4/h8-11,13,15,17,21,27H,6-7,12,14,16H2,1-5H3,(H,29,34)/t21-/m0/s1
InChIKeyKRTQMHICRLMTEF-NRFANRHFSA-N
XLogP3.52
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[[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-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-[[2-methyl-4-(5-piperazin-1-ylpyrimidin-4-yl)phenyl]methyl]triazole-4-carboxamide
CID 162725118
1-tert-butyl-N-[[2-methyl-4-[3-(1-prop-2-enoylazetidin-3-yl)oxy-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide
CID 156561080
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-[[4-[3-cyano-5-[3-(2-methylprop-2-enoylamino)piperidin-1-yl]-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]triazole-4-carboxamide
CID 175499860
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
5-tert-butyl-N-[[2-methyl-4-[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 162725200
tert-butyl N-[1-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-3-pyridinyl]piperidin-3-yl]-N-methylcarbamate
CID 162725298
benzyl 2-[[4-[4-[[(1-tert-butyltriazole-4-carbonyl)amino]methyl]-2-fluoro-3-methylphenyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
CID 156538685

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[[2-methyl-4-[3-[(3S)-3-(methylamino)piperidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-[[2-methyl-4-[3-[(3S)-3-(methylamino)piperidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide (CID 162725169) is 1-tert-butyl-N-[[2-methyl-4-[3-[(3S)-3-(methylamino)piperidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[[2-methyl-4-[3-[(3S)-3-(methylamino)piperidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[[2-methyl-4-[3-[(3S)-3-(methylamino)piperidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide is CN[C@H]1CCCN(c2cnccc2-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-[(3S)-3-(methylamino)piperidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide?
The InChIKey is KRTQMHICRLMTEF-NRFANRHFSA-N. The full InChI is InChI=1S/C26H35N7O/c1-18-13-19(22-10-11-28-15-24(22)32-12-6-7-21(16-32)27-5)8-9-20(18)14-29-25(34)23-17-33(31-30-23)26(2,3)4/h8-11,13,15,17,21,27H,6-7,12,14,16H2,1-5H3,(H,29,34)/t21-/m0/s1.
What are the key properties of 1-tert-butyl-N-[[2-methyl-4-[3-[(3S)-3-(methylamino)piperidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide?
1-tert-butyl-N-[[2-methyl-4-[3-[(3S)-3-(methylamino)piperidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide has a molecular weight of 461.61 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 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-[(3S)-3-(methylamino)piperidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 162725169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).