tert-butyl 3-[[4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-phenylmethoxyindazole-1-carboxylate

C38H43F3N6O6 — CID 86659258

IUPACtert-butyl 3-[[4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-phenylmethoxyindazole-1-carboxylate
SMILESCN1CCN(c2ccc(C(=O)Nc3nn(C(=O)OC(C)(C)C)c4ccc(OCc5ccccc5)cc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1
InChIInChI=1S/C38H43F3N6O6/c1-37(2,3)53-36(50)47-31-13-11-28(52-24-25-8-6-5-7-9-25)23-30(31)33(43-47)42-34(48)29-12-10-27(45-18-16-44(4)17-19-45)22-32(29)46(35(49)38(39,40)41)26-14-20-51-21-15-26/h5-13,22-23,26H,14-21,24H2,1-4H3,(H,42,43,48)
InChIKeyYNKDSWVZSJLVGN-UHFFFAOYSA-N
MW736.79 g/mol
LogP6.48
Rot. Bonds8

About tert-butyl 3-[[4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-phenylmethoxyindazole-1-carboxylate

tert-butyl 3-[[4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-phenylmethoxyindazole-1-carboxylate (PubChem CID 86659258) has the molecular formula C38H43F3N6O6 and a molecular weight of 736.79 g/mol. Its IUPAC name is tert-butyl 3-[[4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-phenylmethoxyindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-phenylmethoxyindazole-1-carboxylate
PubChem CID86659258
Molecular FormulaC38H43F3N6O6
Molecular Weight736.79 g/mol
Exact Mass736.32
IUPAC Nametert-butyl 3-[[4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-phenylmethoxyindazole-1-carboxylate
SMILESCN1CCN(c2ccc(C(=O)Nc3nn(C(=O)OC(C)(C)C)c4ccc(OCc5ccccc5)cc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1
InChIInChI=1S/C38H43F3N6O6/c1-37(2,3)53-36(50)47-31-13-11-28(52-24-25-8-6-5-7-9-25)23-30(31)33(43-47)42-34(48)29-12-10-27(45-18-16-44(4)17-19-45)22-32(29)46(35(49)38(39,40)41)26-14-20-51-21-15-26/h5-13,22-23,26H,14-21,24H2,1-4H3,(H,42,43,48)
InChIKeyYNKDSWVZSJLVGN-UHFFFAOYSA-N
XLogP6.48
TPSA118.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.79
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-[[4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-phenylmethoxyindazole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 5-[(3-chloro-5-fluorophenyl)methoxy]-3-[[4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]indazole-1-carboxylate
CID 87229467
N-[5-(3,5-difluorophenyl)sulfonyl-1-tritylindazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 86643843
tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenylmethoxyethoxy)indazole-1-carboxylate
CID 70983295
4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide
CID 46244209
4-[5-(4-methylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2,2,2-trifluoroacetyl)anilino]piperidine-1-carboxylic acid
CID 123226146
N-[5-[(3,5-difluorophenyl)-difluoromethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 175413553
tert-butyl 4-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 153489957
N-[5-(2-carbamoylphenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 89465761
N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 147759036
N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 89465714
N-[5-[(3,5-difluorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 89465881
tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenyl-1-pyrrolidin-2-ylethoxy)indazole-1-carboxylate
CID 90005732

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-phenylmethoxyindazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-phenylmethoxyindazole-1-carboxylate (CID 86659258) is tert-butyl 3-[[4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-phenylmethoxyindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-phenylmethoxyindazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-phenylmethoxyindazole-1-carboxylate is CN1CCN(c2ccc(C(=O)Nc3nn(C(=O)OC(C)(C)C)c4ccc(OCc5ccccc5)cc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1.
What is the InChIKey of tert-butyl 3-[[4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-phenylmethoxyindazole-1-carboxylate?
The InChIKey is YNKDSWVZSJLVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43F3N6O6/c1-37(2,3)53-36(50)47-31-13-11-28(52-24-25-8-6-5-7-9-25)23-30(31)33(43-47)42-34(48)29-12-10-27(45-18-16-44(4)17-19-45)22-32(29)46(35(49)38(39,40)41)26-14-20-51-21-15-26/h5-13,22-23,26H,14-21,24H2,1-4H3,(H,42,43,48).
What are the key properties of tert-butyl 3-[[4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-phenylmethoxyindazole-1-carboxylate?
tert-butyl 3-[[4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-phenylmethoxyindazole-1-carboxylate has a molecular weight of 736.79 g/mol, XLogP of 6.48, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-phenylmethoxyindazole-1-carboxylate is sourced from PubChem (CID 86659258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).