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

C31H29F3N6O — CID 155512636

IUPAC4-methyl-3-[3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-indazol-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3cnn(C4CCN(C)CC4)c3)n[nH]c2c1
InChIInChI=1S/C31H29F3N6O/c1-19-6-7-21(30(41)36-24-5-3-4-23(16-24)31(32,33)34)14-27(19)20-8-9-26-28(15-20)37-38-29(26)22-17-35-40(18-22)25-10-12-39(2)13-11-25/h3-9,14-18,25H,10-13H2,1-2H3,(H,36,41)(H,37,38)
InChIKeyBLTXKYZVMMSHDA-UHFFFAOYSA-N
MW558.61 g/mol
LogP6.94
Rot. Bonds5

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

4-methyl-3-[3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-indazol-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 155512636) has the molecular formula C31H29F3N6O and a molecular weight of 558.61 g/mol. Its IUPAC name is 4-methyl-3-[3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-indazol-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-indazol-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID155512636
Molecular FormulaC31H29F3N6O
Molecular Weight558.61 g/mol
Exact Mass558.24
IUPAC Name4-methyl-3-[3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-indazol-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3cnn(C4CCN(C)CC4)c3)n[nH]c2c1
InChIInChI=1S/C31H29F3N6O/c1-19-6-7-21(30(41)36-24-5-3-4-23(16-24)31(32,33)34)14-27(19)20-8-9-26-28(15-20)37-38-29(26)22-17-35-40(18-22)25-10-12-39(2)13-11-25/h3-9,14-18,25H,10-13H2,1-2H3,(H,36,41)(H,37,38)
InChIKeyBLTXKYZVMMSHDA-UHFFFAOYSA-N
XLogP6.94
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.61
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-indazol-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-[3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-indazol-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 155512636) is 4-methyl-3-[3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-indazol-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-[3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-indazol-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-[3-[1-(1-methylpiperidin-4-yl)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(C4CCN(C)CC4)c3)n[nH]c2c1.
What is the InChIKey of 4-methyl-3-[3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-indazol-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is BLTXKYZVMMSHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N6O/c1-19-6-7-21(30(41)36-24-5-3-4-23(16-24)31(32,33)34)14-27(19)20-8-9-26-28(15-20)37-38-29(26)22-17-35-40(18-22)25-10-12-39(2)13-11-25/h3-9,14-18,25H,10-13H2,1-2H3,(H,36,41)(H,37,38).
What are the key properties of 4-methyl-3-[3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-indazol-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-[3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-indazol-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 558.61 g/mol, XLogP of 6.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-indazol-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 155512636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).