N-(1-benzylindazol-3-yl)-5-[3-(furan-3-carbonylamino)-1-[[2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]furan-3-carboxamide

C39H27F3N6O4 — CID 126603611

IUPACN-(1-benzylindazol-3-yl)-5-[3-(furan-3-carbonylamino)-1-[[2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]furan-3-carboxamide
SMILESO=C(Nc1nn(Cc2ccccc2)c2ccccc12)c1coc(-c2ccc3c(c2)c(NC(=O)c2ccoc2)nn3Cc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C39H27F3N6O4/c40-39(41,42)31-12-6-4-10-26(31)21-48-33-15-14-25(18-30(33)36(46-48)44-37(49)27-16-17-51-22-27)34-19-28(23-52-34)38(50)43-35-29-11-5-7-13-32(29)47(45-35)20-24-8-2-1-3-9-24/h1-19,22-23H,20-21H2,(H,43,45,50)(H,44,46,49)
InChIKeyLPZRAWPGTLLOIK-UHFFFAOYSA-N
MW700.68 g/mol
LogP8.86
Rot. Bonds9

About N-(1-benzylindazol-3-yl)-5-[3-(furan-3-carbonylamino)-1-[[2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]furan-3-carboxamide

N-(1-benzylindazol-3-yl)-5-[3-(furan-3-carbonylamino)-1-[[2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]furan-3-carboxamide (PubChem CID 126603611) has the molecular formula C39H27F3N6O4 and a molecular weight of 700.68 g/mol. Its IUPAC name is N-(1-benzylindazol-3-yl)-5-[3-(furan-3-carbonylamino)-1-[[2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]furan-3-carboxamide.

Molecular Properties

Compound NameN-(1-benzylindazol-3-yl)-5-[3-(furan-3-carbonylamino)-1-[[2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]furan-3-carboxamide
PubChem CID126603611
Molecular FormulaC39H27F3N6O4
Molecular Weight700.68 g/mol
Exact Mass700.20
IUPAC NameN-(1-benzylindazol-3-yl)-5-[3-(furan-3-carbonylamino)-1-[[2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]furan-3-carboxamide
SMILESO=C(Nc1nn(Cc2ccccc2)c2ccccc12)c1coc(-c2ccc3c(c2)c(NC(=O)c2ccoc2)nn3Cc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C39H27F3N6O4/c40-39(41,42)31-12-6-4-10-26(31)21-48-33-15-14-25(18-30(33)36(46-48)44-37(49)27-16-17-51-22-27)34-19-28(23-52-34)38(50)43-35-29-11-5-7-13-32(29)47(45-35)20-24-8-2-1-3-9-24/h1-19,22-23H,20-21H2,(H,43,45,50)(H,44,46,49)
InChIKeyLPZRAWPGTLLOIK-UHFFFAOYSA-N
XLogP8.86
TPSA120.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.68
LogP ≤ 58.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylindazol-3-yl)-5-[3-(furan-3-carbonylamino)-1-[[2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]furan-3-carboxamide?
The IUPAC name of N-(1-benzylindazol-3-yl)-5-[3-(furan-3-carbonylamino)-1-[[2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]furan-3-carboxamide (CID 126603611) is N-(1-benzylindazol-3-yl)-5-[3-(furan-3-carbonylamino)-1-[[2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]furan-3-carboxamide.
What is the SMILES notation for N-(1-benzylindazol-3-yl)-5-[3-(furan-3-carbonylamino)-1-[[2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]furan-3-carboxamide?
The canonical SMILES for N-(1-benzylindazol-3-yl)-5-[3-(furan-3-carbonylamino)-1-[[2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]furan-3-carboxamide is O=C(Nc1nn(Cc2ccccc2)c2ccccc12)c1coc(-c2ccc3c(c2)c(NC(=O)c2ccoc2)nn3Cc2ccccc2C(F)(F)F)c1.
What is the InChIKey of N-(1-benzylindazol-3-yl)-5-[3-(furan-3-carbonylamino)-1-[[2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]furan-3-carboxamide?
The InChIKey is LPZRAWPGTLLOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27F3N6O4/c40-39(41,42)31-12-6-4-10-26(31)21-48-33-15-14-25(18-30(33)36(46-48)44-37(49)27-16-17-51-22-27)34-19-28(23-52-34)38(50)43-35-29-11-5-7-13-32(29)47(45-35)20-24-8-2-1-3-9-24/h1-19,22-23H,20-21H2,(H,43,45,50)(H,44,46,49).
What are the key properties of N-(1-benzylindazol-3-yl)-5-[3-(furan-3-carbonylamino)-1-[[2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]furan-3-carboxamide?
N-(1-benzylindazol-3-yl)-5-[3-(furan-3-carbonylamino)-1-[[2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]furan-3-carboxamide has a molecular weight of 700.68 g/mol, XLogP of 8.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylindazol-3-yl)-5-[3-(furan-3-carbonylamino)-1-[[2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]furan-3-carboxamide is sourced from PubChem (CID 126603611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).