N-[6-[5-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]thiophen-2-yl]-1H-indazol-3-yl]cyclopropanecarboxamide

C25H21F3N4O2S — CID 164618982

IUPACN-[6-[5-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]thiophen-2-yl]-1H-indazol-3-yl]cyclopropanecarboxamide
SMILESCc1ccc(NC(=O)Cc2ccc(-c3ccc4c(NC(=O)C5CC5)n[nH]c4c3)s2)cc1C(F)(F)F
InChIInChI=1S/C25H21F3N4O2S/c1-13-2-6-16(11-19(13)25(26,27)28)29-22(33)12-17-7-9-21(35-17)15-5-8-18-20(10-15)31-32-23(18)30-24(34)14-3-4-14/h2,5-11,14H,3-4,12H2,1H3,(H,29,33)(H2,30,31,32,34)
InChIKeyRSXYABYMVJSFDL-UHFFFAOYSA-N
MW498.53 g/mol
LogP6.15
Rot. Bonds6

About N-[6-[5-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]thiophen-2-yl]-1H-indazol-3-yl]cyclopropanecarboxamide

N-[6-[5-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]thiophen-2-yl]-1H-indazol-3-yl]cyclopropanecarboxamide (PubChem CID 164618982) has the molecular formula C25H21F3N4O2S and a molecular weight of 498.53 g/mol. Its IUPAC name is N-[6-[5-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]thiophen-2-yl]-1H-indazol-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[5-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]thiophen-2-yl]-1H-indazol-3-yl]cyclopropanecarboxamide
PubChem CID164618982
Molecular FormulaC25H21F3N4O2S
Molecular Weight498.53 g/mol
Exact Mass498.13
IUPAC NameN-[6-[5-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]thiophen-2-yl]-1H-indazol-3-yl]cyclopropanecarboxamide
SMILESCc1ccc(NC(=O)Cc2ccc(-c3ccc4c(NC(=O)C5CC5)n[nH]c4c3)s2)cc1C(F)(F)F
InChIInChI=1S/C25H21F3N4O2S/c1-13-2-6-16(11-19(13)25(26,27)28)29-22(33)12-17-7-9-21(35-17)15-5-8-18-20(10-15)31-32-23(18)30-24(34)14-3-4-14/h2,5-11,14H,3-4,12H2,1H3,(H,29,33)(H2,30,31,32,34)
InChIKeyRSXYABYMVJSFDL-UHFFFAOYSA-N
XLogP6.15
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.53
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[6-[5-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]thiophen-2-yl]-1H-indazol-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[5-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]thiophen-2-yl]-1H-indazol-3-yl]cyclopropanecarboxamide (CID 164618982) is N-[6-[5-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]thiophen-2-yl]-1H-indazol-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[5-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]thiophen-2-yl]-1H-indazol-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[5-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]thiophen-2-yl]-1H-indazol-3-yl]cyclopropanecarboxamide is Cc1ccc(NC(=O)Cc2ccc(-c3ccc4c(NC(=O)C5CC5)n[nH]c4c3)s2)cc1C(F)(F)F.
What is the InChIKey of N-[6-[5-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]thiophen-2-yl]-1H-indazol-3-yl]cyclopropanecarboxamide?
The InChIKey is RSXYABYMVJSFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O2S/c1-13-2-6-16(11-19(13)25(26,27)28)29-22(33)12-17-7-9-21(35-17)15-5-8-18-20(10-15)31-32-23(18)30-24(34)14-3-4-14/h2,5-11,14H,3-4,12H2,1H3,(H,29,33)(H2,30,31,32,34).
What are the key properties of N-[6-[5-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]thiophen-2-yl]-1H-indazol-3-yl]cyclopropanecarboxamide?
N-[6-[5-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]thiophen-2-yl]-1H-indazol-3-yl]cyclopropanecarboxamide has a molecular weight of 498.53 g/mol, XLogP of 6.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[5-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]thiophen-2-yl]-1H-indazol-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 164618982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).