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

C31H29F3N6O2 — CID 155557936

IUPAC4-methyl-3-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indazol-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3cnn(CCN4CCOCC4)c3)n[nH]c2c1
InChIInChI=1S/C31H29F3N6O2/c1-20-5-6-22(30(41)36-25-4-2-3-24(17-25)31(32,33)34)15-27(20)21-7-8-26-28(16-21)37-38-29(26)23-18-35-40(19-23)10-9-39-11-13-42-14-12-39/h2-8,15-19H,9-14H2,1H3,(H,36,41)(H,37,38)
InChIKeyJJQCGTDHNYRBRY-UHFFFAOYSA-N
MW574.61 g/mol
LogP6.01
Rot. Bonds7

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

4-methyl-3-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indazol-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 155557936) has the molecular formula C31H29F3N6O2 and a molecular weight of 574.61 g/mol. Its IUPAC name is 4-methyl-3-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indazol-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indazol-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID155557936
Molecular FormulaC31H29F3N6O2
Molecular Weight574.61 g/mol
Exact Mass574.23
IUPAC Name4-methyl-3-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indazol-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3cnn(CCN4CCOCC4)c3)n[nH]c2c1
InChIInChI=1S/C31H29F3N6O2/c1-20-5-6-22(30(41)36-25-4-2-3-24(17-25)31(32,33)34)15-27(20)21-7-8-26-28(16-21)37-38-29(26)23-18-35-40(19-23)10-9-39-11-13-42-14-12-39/h2-8,15-19H,9-14H2,1H3,(H,36,41)(H,37,38)
InChIKeyJJQCGTDHNYRBRY-UHFFFAOYSA-N
XLogP6.01
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.61
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indazol-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indazol-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 155557936) is 4-methyl-3-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indazol-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indazol-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indazol-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3cnn(CCN4CCOCC4)c3)n[nH]c2c1.
What is the InChIKey of 4-methyl-3-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indazol-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is JJQCGTDHNYRBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N6O2/c1-20-5-6-22(30(41)36-25-4-2-3-24(17-25)31(32,33)34)15-27(20)21-7-8-26-28(16-21)37-38-29(26)23-18-35-40(19-23)10-9-39-11-13-42-14-12-39/h2-8,15-19H,9-14H2,1H3,(H,36,41)(H,37,38).
What are the key properties of 4-methyl-3-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indazol-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indazol-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 574.61 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indazol-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 155557936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).