3-[3-(furan-3-carbonylamino)-1-[[4-(hydroxymethyl)phenyl]methyl]indazol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide

C39H28F3N7O5 — CID 155279255

IUPAC3-[3-(furan-3-carbonylamino)-1-[[4-(hydroxymethyl)phenyl]methyl]indazol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1nn(Cc2ccc(CO)cc2)c2ccc(-c3cc(C(=O)Nc4nn(Cc5ccc(C(F)(F)F)cc5)c5ccccc45)on3)cc12)c1ccoc1
InChIInChI=1S/C39H28F3N7O5/c40-39(41,42)28-12-9-24(10-13-28)20-48-32-4-2-1-3-29(32)35(45-48)44-38(52)34-18-31(47-54-34)26-11-14-33-30(17-26)36(43-37(51)27-15-16-53-22-27)46-49(33)19-23-5-7-25(21-50)8-6-23/h1-18,22,50H,19-21H2,(H,43,46,51)(H,44,45,52)
InChIKeyBYRZZJOKOWOEGI-UHFFFAOYSA-N
MW731.69 g/mol
LogP7.75
Rot. Bonds10

About 3-[3-(furan-3-carbonylamino)-1-[[4-(hydroxymethyl)phenyl]methyl]indazol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide

3-[3-(furan-3-carbonylamino)-1-[[4-(hydroxymethyl)phenyl]methyl]indazol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide (PubChem CID 155279255) has the molecular formula C39H28F3N7O5 and a molecular weight of 731.69 g/mol. Its IUPAC name is 3-[3-(furan-3-carbonylamino)-1-[[4-(hydroxymethyl)phenyl]methyl]indazol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[3-(furan-3-carbonylamino)-1-[[4-(hydroxymethyl)phenyl]methyl]indazol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide
PubChem CID155279255
Molecular FormulaC39H28F3N7O5
Molecular Weight731.69 g/mol
Exact Mass731.21
IUPAC Name3-[3-(furan-3-carbonylamino)-1-[[4-(hydroxymethyl)phenyl]methyl]indazol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1nn(Cc2ccc(CO)cc2)c2ccc(-c3cc(C(=O)Nc4nn(Cc5ccc(C(F)(F)F)cc5)c5ccccc45)on3)cc12)c1ccoc1
InChIInChI=1S/C39H28F3N7O5/c40-39(41,42)28-12-9-24(10-13-28)20-48-32-4-2-1-3-29(32)35(45-48)44-38(52)34-18-31(47-54-34)26-11-14-33-30(17-26)36(43-37(51)27-15-16-53-22-27)46-49(33)19-23-5-7-25(21-50)8-6-23/h1-18,22,50H,19-21H2,(H,43,46,51)(H,44,45,52)
InChIKeyBYRZZJOKOWOEGI-UHFFFAOYSA-N
XLogP7.75
TPSA153.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.69
LogP ≤ 57.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(furan-3-carbonylamino)-1-[[4-(hydroxymethyl)phenyl]methyl]indazol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-[3-(furan-3-carbonylamino)-1-[[4-(hydroxymethyl)phenyl]methyl]indazol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide (CID 155279255) is 3-[3-(furan-3-carbonylamino)-1-[[4-(hydroxymethyl)phenyl]methyl]indazol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-[3-(furan-3-carbonylamino)-1-[[4-(hydroxymethyl)phenyl]methyl]indazol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-[3-(furan-3-carbonylamino)-1-[[4-(hydroxymethyl)phenyl]methyl]indazol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide is O=C(Nc1nn(Cc2ccc(CO)cc2)c2ccc(-c3cc(C(=O)Nc4nn(Cc5ccc(C(F)(F)F)cc5)c5ccccc45)on3)cc12)c1ccoc1.
What is the InChIKey of 3-[3-(furan-3-carbonylamino)-1-[[4-(hydroxymethyl)phenyl]methyl]indazol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide?
The InChIKey is BYRZZJOKOWOEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28F3N7O5/c40-39(41,42)28-12-9-24(10-13-28)20-48-32-4-2-1-3-29(32)35(45-48)44-38(52)34-18-31(47-54-34)26-11-14-33-30(17-26)36(43-37(51)27-15-16-53-22-27)46-49(33)19-23-5-7-25(21-50)8-6-23/h1-18,22,50H,19-21H2,(H,43,46,51)(H,44,45,52).
What are the key properties of 3-[3-(furan-3-carbonylamino)-1-[[4-(hydroxymethyl)phenyl]methyl]indazol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide?
3-[3-(furan-3-carbonylamino)-1-[[4-(hydroxymethyl)phenyl]methyl]indazol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 731.69 g/mol, XLogP of 7.75, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(furan-3-carbonylamino)-1-[[4-(hydroxymethyl)phenyl]methyl]indazol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 155279255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).