3-[3-(1-ethylpyrazol-4-yl)-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

C27H22F3N5O — CID 155547874

IUPAC3-[3-(1-ethylpyrazol-4-yl)-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCn1cc(-c2n[nH]c3cc(-c4cc(C(=O)Nc5cccc(C(F)(F)F)c5)ccc4C)ccc23)cn1
InChIInChI=1S/C27H22F3N5O/c1-3-35-15-19(14-31-35)25-22-10-9-17(12-24(22)33-34-25)23-11-18(8-7-16(23)2)26(36)32-21-6-4-5-20(13-21)27(28,29)30/h4-15H,3H2,1-2H3,(H,32,36)(H,33,34)
InChIKeyFQZREJPMQAXXHX-UHFFFAOYSA-N
MW489.50 g/mol
LogP6.69
Rot. Bonds5

About 3-[3-(1-ethylpyrazol-4-yl)-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

3-[3-(1-ethylpyrazol-4-yl)-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 155547874) has the molecular formula C27H22F3N5O and a molecular weight of 489.50 g/mol. Its IUPAC name is 3-[3-(1-ethylpyrazol-4-yl)-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[3-(1-ethylpyrazol-4-yl)-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID155547874
Molecular FormulaC27H22F3N5O
Molecular Weight489.50 g/mol
Exact Mass489.18
IUPAC Name3-[3-(1-ethylpyrazol-4-yl)-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCn1cc(-c2n[nH]c3cc(-c4cc(C(=O)Nc5cccc(C(F)(F)F)c5)ccc4C)ccc23)cn1
InChIInChI=1S/C27H22F3N5O/c1-3-35-15-19(14-31-35)25-22-10-9-17(12-24(22)33-34-25)23-11-18(8-7-16(23)2)26(36)32-21-6-4-5-20(13-21)27(28,29)30/h4-15H,3H2,1-2H3,(H,32,36)(H,33,34)
InChIKeyFQZREJPMQAXXHX-UHFFFAOYSA-N
XLogP6.69
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.50
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-ethylpyrazol-4-yl)-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[3-(1-ethylpyrazol-4-yl)-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 155547874) is 3-[3-(1-ethylpyrazol-4-yl)-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[3-(1-ethylpyrazol-4-yl)-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[3-(1-ethylpyrazol-4-yl)-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is CCn1cc(-c2n[nH]c3cc(-c4cc(C(=O)Nc5cccc(C(F)(F)F)c5)ccc4C)ccc23)cn1.
What is the InChIKey of 3-[3-(1-ethylpyrazol-4-yl)-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is FQZREJPMQAXXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O/c1-3-35-15-19(14-31-35)25-22-10-9-17(12-24(22)33-34-25)23-11-18(8-7-16(23)2)26(36)32-21-6-4-5-20(13-21)27(28,29)30/h4-15H,3H2,1-2H3,(H,32,36)(H,33,34).
What are the key properties of 3-[3-(1-ethylpyrazol-4-yl)-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[3-(1-ethylpyrazol-4-yl)-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 489.50 g/mol, XLogP of 6.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-ethylpyrazol-4-yl)-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 155547874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).