4-methyl-3-[3-[(3-methyl-1H-pyrrole-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide

C41H30F6N8O3 — CID 135277926

IUPAC4-methyl-3-[3-[(3-methyl-1H-pyrrole-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide
SMILESCc1cc[nH]c1C(=O)Nc1nn(Cc2ccc(C(F)(F)F)cc2)c2ccc(-c3noc(C(=O)Nc4nn(Cc5ccc(C(F)(F)F)cc5)c5ccccc45)c3C)cc12
InChIInChI=1S/C41H30F6N8O3/c1-22-17-18-48-33(22)38(56)49-37-30-19-26(11-16-32(30)55(52-37)21-25-9-14-28(15-10-25)41(45,46)47)34-23(2)35(58-53-34)39(57)50-36-29-5-3-4-6-31(29)54(51-36)20-24-7-12-27(13-8-24)40(42,43)44/h3-19,48H,20-21H2,1-2H3,(H,49,52,56)(H,50,51,57)
InChIKeyGANAVVFFBYPUBU-UHFFFAOYSA-N
MW796.73 g/mol
LogP9.62
Rot. Bonds9

About 4-methyl-3-[3-[(3-methyl-1H-pyrrole-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide

4-methyl-3-[3-[(3-methyl-1H-pyrrole-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide (PubChem CID 135277926) has the molecular formula C41H30F6N8O3 and a molecular weight of 796.73 g/mol. Its IUPAC name is 4-methyl-3-[3-[(3-methyl-1H-pyrrole-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-3-[3-[(3-methyl-1H-pyrrole-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide
PubChem CID135277926
Molecular FormulaC41H30F6N8O3
Molecular Weight796.73 g/mol
Exact Mass796.23
IUPAC Name4-methyl-3-[3-[(3-methyl-1H-pyrrole-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide
SMILESCc1cc[nH]c1C(=O)Nc1nn(Cc2ccc(C(F)(F)F)cc2)c2ccc(-c3noc(C(=O)Nc4nn(Cc5ccc(C(F)(F)F)cc5)c5ccccc45)c3C)cc12
InChIInChI=1S/C41H30F6N8O3/c1-22-17-18-48-33(22)38(56)49-37-30-19-26(11-16-32(30)55(52-37)21-25-9-14-28(15-10-25)41(45,46)47)34-23(2)35(58-53-34)39(57)50-36-29-5-3-4-6-31(29)54(51-36)20-24-7-12-27(13-8-24)40(42,43)44/h3-19,48H,20-21H2,1-2H3,(H,49,52,56)(H,50,51,57)
InChIKeyGANAVVFFBYPUBU-UHFFFAOYSA-N
XLogP9.62
TPSA135.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.73
LogP ≤ 59.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-methyl-3-[3-[(3-methyl-1H-pyrrole-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[3-[(3-methyl-1H-pyrrole-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide?
The IUPAC name of 4-methyl-3-[3-[(3-methyl-1H-pyrrole-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide (CID 135277926) is 4-methyl-3-[3-[(3-methyl-1H-pyrrole-2-carbonyl)amino]-1-[[4-(trifluoromethyl)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 4-methyl-3-[3-[(3-methyl-1H-pyrrole-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for 4-methyl-3-[3-[(3-methyl-1H-pyrrole-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide is Cc1cc[nH]c1C(=O)Nc1nn(Cc2ccc(C(F)(F)F)cc2)c2ccc(-c3noc(C(=O)Nc4nn(Cc5ccc(C(F)(F)F)cc5)c5ccccc45)c3C)cc12.
What is the InChIKey of 4-methyl-3-[3-[(3-methyl-1H-pyrrole-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide?
The InChIKey is GANAVVFFBYPUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30F6N8O3/c1-22-17-18-48-33(22)38(56)49-37-30-19-26(11-16-32(30)55(52-37)21-25-9-14-28(15-10-25)41(45,46)47)34-23(2)35(58-53-34)39(57)50-36-29-5-3-4-6-31(29)54(51-36)20-24-7-12-27(13-8-24)40(42,43)44/h3-19,48H,20-21H2,1-2H3,(H,49,52,56)(H,50,51,57).
What are the key properties of 4-methyl-3-[3-[(3-methyl-1H-pyrrole-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide?
4-methyl-3-[3-[(3-methyl-1H-pyrrole-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 796.73 g/mol, XLogP of 9.62, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[3-[(3-methyl-1H-pyrrole-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 135277926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).