N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[(E)-1-(2-methyl-1,2,4-triazol-3-yl)but-1-en-3-yn-2-yl]-1H-indazole-5-carboxamide

C28H28FN7O2 — CID 123528646

IUPACN-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[(E)-1-(2-methyl-1,2,4-triazol-3-yl)but-1-en-3-yn-2-yl]-1H-indazole-5-carboxamide
SMILESC#C/C(=C\c1ncnn1C)c1n[nH]c2ccc(C(=O)NC3CCCN(Cc4c(F)cccc4OC)C3)cc12
InChIInChI=1S/C28H28FN7O2/c1-4-18(14-26-30-17-31-35(26)2)27-21-13-19(10-11-24(21)33-34-27)28(37)32-20-7-6-12-36(15-20)16-22-23(29)8-5-9-25(22)38-3/h1,5,8-11,13-14,17,20H,6-7,12,15-16H2,2-3H3,(H,32,37)(H,33,34)/b18-14+
InChIKeyLZRURDRUSZIITF-NBVRZTHBSA-N
MW513.58 g/mol
LogP3.41
Rot. Bonds7

About N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[(E)-1-(2-methyl-1,2,4-triazol-3-yl)but-1-en-3-yn-2-yl]-1H-indazole-5-carboxamide

N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[(E)-1-(2-methyl-1,2,4-triazol-3-yl)but-1-en-3-yn-2-yl]-1H-indazole-5-carboxamide (PubChem CID 123528646) has the molecular formula C28H28FN7O2 and a molecular weight of 513.58 g/mol. Its IUPAC name is N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[(E)-1-(2-methyl-1,2,4-triazol-3-yl)but-1-en-3-yn-2-yl]-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[(E)-1-(2-methyl-1,2,4-triazol-3-yl)but-1-en-3-yn-2-yl]-1H-indazole-5-carboxamide
PubChem CID123528646
Molecular FormulaC28H28FN7O2
Molecular Weight513.58 g/mol
Exact Mass513.23
IUPAC NameN-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[(E)-1-(2-methyl-1,2,4-triazol-3-yl)but-1-en-3-yn-2-yl]-1H-indazole-5-carboxamide
SMILESC#C/C(=C\c1ncnn1C)c1n[nH]c2ccc(C(=O)NC3CCCN(Cc4c(F)cccc4OC)C3)cc12
InChIInChI=1S/C28H28FN7O2/c1-4-18(14-26-30-17-31-35(26)2)27-21-13-19(10-11-24(21)33-34-27)28(37)32-20-7-6-12-36(15-20)16-22-23(29)8-5-9-25(22)38-3/h1,5,8-11,13-14,17,20H,6-7,12,15-16H2,2-3H3,(H,32,37)(H,33,34)/b18-14+
InChIKeyLZRURDRUSZIITF-NBVRZTHBSA-N
XLogP3.41
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(difluoromethoxy)phenyl]-5-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)-1H-indazole-3-carboxamide
CID 139431508
N-cyclopentyl-3-(6-(2,4-difluorophenylamino)-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-methoxybenzamide
CID 44406085
(3-(6-(2,4-difluorophenylamino)-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-methoxyphenyl)(piperazin-1-yl)methanone
CID 44406094
1-(2-((2S,4R)-4-fluoro-2-(2-fluoro-3-(trifluoromethoxy)phenyl-carbamoyl)pyrrolidin-1-yl)-2-oxoethyl)-5-(pyrimidin-2-ylethynyl)-1H-indazole-3-carboxamide
CID 118322933
US11014929, Example 38
CID 134326801
US11014929, Example 32
CID 134326961
US11014929, Example 22
CID 134327038
n-[3-(5-(1h-1,2,4-Triazol-3-yl)(1h-indazol-3-yl))phenyl](4methoxyphenyl)carboxamide
CID 22479828
N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)pyrimidine-4-carboxamide
CID 146209030
N-[5-[3-[(2-methoxyphenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide
CID 171351724
[4-[2-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 177375632
N-{1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-3-yl}-1H-indole-5-carboxamide
CID 91887980

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[(E)-1-(2-methyl-1,2,4-triazol-3-yl)but-1-en-3-yn-2-yl]-1H-indazole-5-carboxamide?
The IUPAC name of N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[(E)-1-(2-methyl-1,2,4-triazol-3-yl)but-1-en-3-yn-2-yl]-1H-indazole-5-carboxamide (CID 123528646) is N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[(E)-1-(2-methyl-1,2,4-triazol-3-yl)but-1-en-3-yn-2-yl]-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[(E)-1-(2-methyl-1,2,4-triazol-3-yl)but-1-en-3-yn-2-yl]-1H-indazole-5-carboxamide?
The canonical SMILES for N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[(E)-1-(2-methyl-1,2,4-triazol-3-yl)but-1-en-3-yn-2-yl]-1H-indazole-5-carboxamide is C#C/C(=C\c1ncnn1C)c1n[nH]c2ccc(C(=O)NC3CCCN(Cc4c(F)cccc4OC)C3)cc12.
What is the InChIKey of N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[(E)-1-(2-methyl-1,2,4-triazol-3-yl)but-1-en-3-yn-2-yl]-1H-indazole-5-carboxamide?
The InChIKey is LZRURDRUSZIITF-NBVRZTHBSA-N. The full InChI is InChI=1S/C28H28FN7O2/c1-4-18(14-26-30-17-31-35(26)2)27-21-13-19(10-11-24(21)33-34-27)28(37)32-20-7-6-12-36(15-20)16-22-23(29)8-5-9-25(22)38-3/h1,5,8-11,13-14,17,20H,6-7,12,15-16H2,2-3H3,(H,32,37)(H,33,34)/b18-14+.
What are the key properties of N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[(E)-1-(2-methyl-1,2,4-triazol-3-yl)but-1-en-3-yn-2-yl]-1H-indazole-5-carboxamide?
N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[(E)-1-(2-methyl-1,2,4-triazol-3-yl)but-1-en-3-yn-2-yl]-1H-indazole-5-carboxamide has a molecular weight of 513.58 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[(E)-1-(2-methyl-1,2,4-triazol-3-yl)but-1-en-3-yn-2-yl]-1H-indazole-5-carboxamide is sourced from PubChem (CID 123528646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).