3-[1-[(4-fluorophenyl)methyl]-3-[[hydroxy-(3-methyl-1,2-oxazol-4-yl)methyl]amino]indazol-5-yl]-N-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide

C37H28F2N8O4 — CID 166823192

IUPAC3-[1-[(4-fluorophenyl)methyl]-3-[[hydroxy-(3-methyl-1,2-oxazol-4-yl)methyl]amino]indazol-5-yl]-N-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide
SMILESCc1nocc1C(O)Nc1nn(Cc2ccc(F)cc2)c2ccc(-c3cc(C(=O)Nc4nn(Cc5ccc(F)cc5)c5ccccc45)on3)cc12
InChIInChI=1S/C37H28F2N8O4/c1-21-29(20-50-44-21)36(48)40-35-28-16-24(10-15-32(28)47(43-35)19-23-8-13-26(39)14-9-23)30-17-33(51-45-30)37(49)41-34-27-4-2-3-5-31(27)46(42-34)18-22-6-11-25(38)12-7-22/h2-17,20,36,48H,18-19H2,1H3,(H,40,43)(H,41,42,49)
InChIKeyBGTVFXWZXOPUHB-UHFFFAOYSA-N
MW686.68 g/mol
LogP7.07
Rot. Bonds10

About 3-[1-[(4-fluorophenyl)methyl]-3-[[hydroxy-(3-methyl-1,2-oxazol-4-yl)methyl]amino]indazol-5-yl]-N-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide

3-[1-[(4-fluorophenyl)methyl]-3-[[hydroxy-(3-methyl-1,2-oxazol-4-yl)methyl]amino]indazol-5-yl]-N-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide (PubChem CID 166823192) has the molecular formula C37H28F2N8O4 and a molecular weight of 686.68 g/mol. Its IUPAC name is 3-[1-[(4-fluorophenyl)methyl]-3-[[hydroxy-(3-methyl-1,2-oxazol-4-yl)methyl]amino]indazol-5-yl]-N-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[1-[(4-fluorophenyl)methyl]-3-[[hydroxy-(3-methyl-1,2-oxazol-4-yl)methyl]amino]indazol-5-yl]-N-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide
PubChem CID166823192
Molecular FormulaC37H28F2N8O4
Molecular Weight686.68 g/mol
Exact Mass686.22
IUPAC Name3-[1-[(4-fluorophenyl)methyl]-3-[[hydroxy-(3-methyl-1,2-oxazol-4-yl)methyl]amino]indazol-5-yl]-N-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide
SMILESCc1nocc1C(O)Nc1nn(Cc2ccc(F)cc2)c2ccc(-c3cc(C(=O)Nc4nn(Cc5ccc(F)cc5)c5ccccc45)on3)cc12
InChIInChI=1S/C37H28F2N8O4/c1-21-29(20-50-44-21)36(48)40-35-28-16-24(10-15-32(28)47(43-35)19-23-8-13-26(39)14-9-23)30-17-33(51-45-30)37(49)41-34-27-4-2-3-5-31(27)46(42-34)18-22-6-11-25(38)12-7-22/h2-17,20,36,48H,18-19H2,1H3,(H,40,43)(H,41,42,49)
InChIKeyBGTVFXWZXOPUHB-UHFFFAOYSA-N
XLogP7.07
TPSA149.06 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.68
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[1-[[4-(hydroxymethyl)phenyl]methyl]-6-[5-[hydroxy-[[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]amino]methyl]-1,2-oxazol-3-yl]indazol-3-yl]furan-3-carboxamide
CID 126603619
3-[3-(furan-3-carbonylamino)-1-[[4-(hydroxymethyl)phenyl]methyl]indazol-6-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide
CID 129203130
N-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3-[(3-methyl-1,2-oxazole-4-carbonyl)amino]indazol-5-yl]-1,2-oxazole-5-carboxamide
CID 146329885
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
3-[3-[[(2E)-2-(hydroxymethylidene)-3-iminobutanoyl]amino]-1-[(4-methylphenyl)methyl]indazol-5-yl]-N-[1-[(4-methylphenyl)methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide
CID 137284316
3-[3-[(3-methyl-1,2-oxazole-4-carbonyl)amino]-1-[(4-methylphenyl)methyl]indazol-5-yl]-N-[1-[(4-methylphenyl)methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide
CID 137551908
N-[1-[(4-cyanophenyl)methyl]indazol-3-yl]-3-[1-[(4-cyanophenyl)methyl]-3-[(3-methyl-1,2-oxazole-4-carbonyl)amino]indazol-5-yl]-1,2-oxazole-5-carboxamide
CID 166823056

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-fluorophenyl)methyl]-3-[[hydroxy-(3-methyl-1,2-oxazol-4-yl)methyl]amino]indazol-5-yl]-N-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-[1-[(4-fluorophenyl)methyl]-3-[[hydroxy-(3-methyl-1,2-oxazol-4-yl)methyl]amino]indazol-5-yl]-N-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide (CID 166823192) is 3-[1-[(4-fluorophenyl)methyl]-3-[[hydroxy-(3-methyl-1,2-oxazol-4-yl)methyl]amino]indazol-5-yl]-N-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-[1-[(4-fluorophenyl)methyl]-3-[[hydroxy-(3-methyl-1,2-oxazol-4-yl)methyl]amino]indazol-5-yl]-N-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-[1-[(4-fluorophenyl)methyl]-3-[[hydroxy-(3-methyl-1,2-oxazol-4-yl)methyl]amino]indazol-5-yl]-N-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide is Cc1nocc1C(O)Nc1nn(Cc2ccc(F)cc2)c2ccc(-c3cc(C(=O)Nc4nn(Cc5ccc(F)cc5)c5ccccc45)on3)cc12.
What is the InChIKey of 3-[1-[(4-fluorophenyl)methyl]-3-[[hydroxy-(3-methyl-1,2-oxazol-4-yl)methyl]amino]indazol-5-yl]-N-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide?
The InChIKey is BGTVFXWZXOPUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28F2N8O4/c1-21-29(20-50-44-21)36(48)40-35-28-16-24(10-15-32(28)47(43-35)19-23-8-13-26(39)14-9-23)30-17-33(51-45-30)37(49)41-34-27-4-2-3-5-31(27)46(42-34)18-22-6-11-25(38)12-7-22/h2-17,20,36,48H,18-19H2,1H3,(H,40,43)(H,41,42,49).
What are the key properties of 3-[1-[(4-fluorophenyl)methyl]-3-[[hydroxy-(3-methyl-1,2-oxazol-4-yl)methyl]amino]indazol-5-yl]-N-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide?
3-[1-[(4-fluorophenyl)methyl]-3-[[hydroxy-(3-methyl-1,2-oxazol-4-yl)methyl]amino]indazol-5-yl]-N-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 686.68 g/mol, XLogP of 7.07, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-fluorophenyl)methyl]-3-[[hydroxy-(3-methyl-1,2-oxazol-4-yl)methyl]amino]indazol-5-yl]-N-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 166823192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).