3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-N-[1-(1-tritylpyrazol-4-yl)ethyl]-1H-pyrrole-2-carboxamide

C37H32F3N5O — CID 156500095

IUPAC3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-N-[1-(1-tritylpyrazol-4-yl)ethyl]-1H-pyrrole-2-carboxamide
SMILESCc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC(C)c1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C37H32F3N5O/c1-25-28(20-27-18-19-33(41-21-27)37(38,39)40)22-42-34(25)35(46)44-26(2)29-23-43-45(24-29)36(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32/h3-19,21-24,26,42H,20H2,1-2H3,(H,44,46)
InChIKeyMSMMWENJSOTDGE-UHFFFAOYSA-N
MW619.69 g/mol
LogP7.86
Rot. Bonds9

About 3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-N-[1-(1-tritylpyrazol-4-yl)ethyl]-1H-pyrrole-2-carboxamide

3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-N-[1-(1-tritylpyrazol-4-yl)ethyl]-1H-pyrrole-2-carboxamide (PubChem CID 156500095) has the molecular formula C37H32F3N5O and a molecular weight of 619.69 g/mol. Its IUPAC name is 3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-N-[1-(1-tritylpyrazol-4-yl)ethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-N-[1-(1-tritylpyrazol-4-yl)ethyl]-1H-pyrrole-2-carboxamide
PubChem CID156500095
Molecular FormulaC37H32F3N5O
Molecular Weight619.69 g/mol
Exact Mass619.26
IUPAC Name3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-N-[1-(1-tritylpyrazol-4-yl)ethyl]-1H-pyrrole-2-carboxamide
SMILESCc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC(C)c1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C37H32F3N5O/c1-25-28(20-27-18-19-33(41-21-27)37(38,39)40)22-42-34(25)35(46)44-26(2)29-23-43-45(24-29)36(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32/h3-19,21-24,26,42H,20H2,1-2H3,(H,44,46)
InChIKeyMSMMWENJSOTDGE-UHFFFAOYSA-N
XLogP7.86
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.69
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-N-[1-(1-tritylpyrazol-4-yl)ethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-N-[1-(1-tritylpyrazol-4-yl)ethyl]-1H-pyrrole-2-carboxamide (CID 156500095) is 3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-N-[1-(1-tritylpyrazol-4-yl)ethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-N-[1-(1-tritylpyrazol-4-yl)ethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-N-[1-(1-tritylpyrazol-4-yl)ethyl]-1H-pyrrole-2-carboxamide is Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC(C)c1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-N-[1-(1-tritylpyrazol-4-yl)ethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is MSMMWENJSOTDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F3N5O/c1-25-28(20-27-18-19-33(41-21-27)37(38,39)40)22-42-34(25)35(46)44-26(2)29-23-43-45(24-29)36(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32/h3-19,21-24,26,42H,20H2,1-2H3,(H,44,46).
What are the key properties of 3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-N-[1-(1-tritylpyrazol-4-yl)ethyl]-1H-pyrrole-2-carboxamide?
3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-N-[1-(1-tritylpyrazol-4-yl)ethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 619.69 g/mol, XLogP of 7.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-N-[1-(1-tritylpyrazol-4-yl)ethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 156500095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).