tert-butyl 4-[2-(3-carbamoylindazol-1-yl)acetyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate

C26H28F3N7O5 — CID 138584264

IUPACtert-butyl 4-[2-(3-carbamoylindazol-1-yl)acetyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Cn2nc(C(N)=O)c3ccccc32)C(C(=O)Nc2cccc(C(F)(F)F)n2)C1
InChIInChI=1S/C26H28F3N7O5/c1-25(2,3)41-24(40)34-11-12-35(17(13-34)23(39)32-19-10-6-9-18(31-19)26(27,28)29)20(37)14-36-16-8-5-4-7-15(16)21(33-36)22(30)38/h4-10,17H,11-14H2,1-3H3,(H2,30,38)(H,31,32,39)
InChIKeyWZGJVJFPGFKFLX-UHFFFAOYSA-N
MW575.55 g/mol
LogP2.64
Rot. Bonds5

About tert-butyl 4-[2-(3-carbamoylindazol-1-yl)acetyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate

tert-butyl 4-[2-(3-carbamoylindazol-1-yl)acetyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate (PubChem CID 138584264) has the molecular formula C26H28F3N7O5 and a molecular weight of 575.55 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-carbamoylindazol-1-yl)acetyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-carbamoylindazol-1-yl)acetyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate
PubChem CID138584264
Molecular FormulaC26H28F3N7O5
Molecular Weight575.55 g/mol
Exact Mass575.21
IUPAC Nametert-butyl 4-[2-(3-carbamoylindazol-1-yl)acetyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Cn2nc(C(N)=O)c3ccccc32)C(C(=O)Nc2cccc(C(F)(F)F)n2)C1
InChIInChI=1S/C26H28F3N7O5/c1-25(2,3)41-24(40)34-11-12-35(17(13-34)23(39)32-19-10-6-9-18(31-19)26(27,28)29)20(37)14-36-16-8-5-4-7-15(16)21(33-36)22(30)38/h4-10,17H,11-14H2,1-3H3,(H2,30,38)(H,31,32,39)
InChIKeyWZGJVJFPGFKFLX-UHFFFAOYSA-N
XLogP2.64
TPSA152.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.55
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[2-(3-carbamoylindazol-1-yl)acetyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate
CID 129217036
tert-butyl 2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 70865337
tert-butyl 2-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholine-4-carboxylate
CID 90966020
2-[(6-chloro-2-pyridinyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 129217054
tert-butyl 2-[[2-(3-carbamoylindazol-1-yl)acetyl]amino]propanoate
CID 130300102
1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)carbamoyl]azepan-1-yl]-2-oxoethyl]indazole-3-carboxamide
CID 129217031
1-[2-[(2S,3aS,6aS)-2-[(6-bromo-2-pyridinyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-oxoethyl]indazole-3-carboxamide
CID 129217075
1-[2-[cyclopropyl-[2-[(6-ethyl-2-pyridinyl)amino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299805
1-[2-[(2S)-2-[(5-methyl-1H-indazol-7-yl)carbamoyl]piperidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
CID 142496166
1-[2-[(1R,3S)-3-[(3,3-dimethyl-2-oxobutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 163942175
1-[2-[(1R,3S,5R)-3-[[(3R)-3-methylcyclopentyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 118093304
1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 71009548

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-carbamoylindazol-1-yl)acetyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3-carbamoylindazol-1-yl)acetyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate (CID 138584264) is tert-butyl 4-[2-(3-carbamoylindazol-1-yl)acetyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3-carbamoylindazol-1-yl)acetyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3-carbamoylindazol-1-yl)acetyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)Cn2nc(C(N)=O)c3ccccc32)C(C(=O)Nc2cccc(C(F)(F)F)n2)C1.
What is the InChIKey of tert-butyl 4-[2-(3-carbamoylindazol-1-yl)acetyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate?
The InChIKey is WZGJVJFPGFKFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O5/c1-25(2,3)41-24(40)34-11-12-35(17(13-34)23(39)32-19-10-6-9-18(31-19)26(27,28)29)20(37)14-36-16-8-5-4-7-15(16)21(33-36)22(30)38/h4-10,17H,11-14H2,1-3H3,(H2,30,38)(H,31,32,39).
What are the key properties of tert-butyl 4-[2-(3-carbamoylindazol-1-yl)acetyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(3-carbamoylindazol-1-yl)acetyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate has a molecular weight of 575.55 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-carbamoylindazol-1-yl)acetyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 138584264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).