3-[3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

C29H25F3N6O2 — CID 155527917

IUPAC3-[3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3cnn(CC(=O)N(C)C)c3)n[nH]c2c1
InChIInChI=1S/C29H25F3N6O2/c1-17-7-8-19(28(40)34-22-6-4-5-21(13-22)29(30,31)32)11-24(17)18-9-10-23-25(12-18)35-36-27(23)20-14-33-38(15-20)16-26(39)37(2)3/h4-15H,16H2,1-3H3,(H,34,40)(H,35,36)
InChIKeyRCMOSVXHNJUXAI-UHFFFAOYSA-N
MW546.55 g/mol
LogP5.76
Rot. Bonds6

About 3-[3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

3-[3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 155527917) has the molecular formula C29H25F3N6O2 and a molecular weight of 546.55 g/mol. Its IUPAC name is 3-[3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID155527917
Molecular FormulaC29H25F3N6O2
Molecular Weight546.55 g/mol
Exact Mass546.20
IUPAC Name3-[3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3cnn(CC(=O)N(C)C)c3)n[nH]c2c1
InChIInChI=1S/C29H25F3N6O2/c1-17-7-8-19(28(40)34-22-6-4-5-21(13-22)29(30,31)32)11-24(17)18-9-10-23-25(12-18)35-36-27(23)20-14-33-38(15-20)16-26(39)37(2)3/h4-15H,16H2,1-3H3,(H,34,40)(H,35,36)
InChIKeyRCMOSVXHNJUXAI-UHFFFAOYSA-N
XLogP5.76
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 155527917) is 3-[3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3cnn(CC(=O)N(C)C)c3)n[nH]c2c1.
What is the InChIKey of 3-[3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is RCMOSVXHNJUXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6O2/c1-17-7-8-19(28(40)34-22-6-4-5-21(13-22)29(30,31)32)11-24(17)18-9-10-23-25(12-18)35-36-27(23)20-14-33-38(15-20)16-26(39)37(2)3/h4-15H,16H2,1-3H3,(H,34,40)(H,35,36).
What are the key properties of 3-[3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 546.55 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 155527917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).