N-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide

C23H28F3N5O3Si — CID 70847936

IUPACN-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide
SMILESCOc1ccc(Nc2ncc(C(F)(F)F)cc2NC(=O)c2cccn2COCC[Si](C)(C)C)cn1
InChIInChI=1S/C23H28F3N5O3Si/c1-33-20-8-7-17(14-27-20)29-21-18(12-16(13-28-21)23(24,25)26)30-22(32)19-6-5-9-31(19)15-34-10-11-35(2,3)4/h5-9,12-14H,10-11,15H2,1-4H3,(H,28,29)(H,30,32)
InChIKeyBXYOAJWXWBQTBJ-UHFFFAOYSA-N
MW507.59 g/mol
LogP5.61
Rot. Bonds10

About N-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide

N-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide (PubChem CID 70847936) has the molecular formula C23H28F3N5O3Si and a molecular weight of 507.59 g/mol. Its IUPAC name is N-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide
PubChem CID70847936
Molecular FormulaC23H28F3N5O3Si
Molecular Weight507.59 g/mol
Exact Mass507.19
IUPAC NameN-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide
SMILESCOc1ccc(Nc2ncc(C(F)(F)F)cc2NC(=O)c2cccn2COCC[Si](C)(C)C)cn1
InChIInChI=1S/C23H28F3N5O3Si/c1-33-20-8-7-17(14-27-20)29-21-18(12-16(13-28-21)23(24,25)26)30-22(32)19-6-5-9-31(19)15-34-10-11-35(2,3)4/h5-9,12-14H,10-11,15H2,1-4H3,(H,28,29)(H,30,32)
InChIKeyBXYOAJWXWBQTBJ-UHFFFAOYSA-N
XLogP5.61
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide?
The IUPAC name of N-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide (CID 70847936) is N-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide?
The canonical SMILES for N-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide is COc1ccc(Nc2ncc(C(F)(F)F)cc2NC(=O)c2cccn2COCC[Si](C)(C)C)cn1.
What is the InChIKey of N-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide?
The InChIKey is BXYOAJWXWBQTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5O3Si/c1-33-20-8-7-17(14-27-20)29-21-18(12-16(13-28-21)23(24,25)26)30-22(32)19-6-5-9-31(19)15-34-10-11-35(2,3)4/h5-9,12-14H,10-11,15H2,1-4H3,(H,28,29)(H,30,32).
What are the key properties of N-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide?
N-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide has a molecular weight of 507.59 g/mol, XLogP of 5.61, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 70847936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).