2-(2-fluoro-4-methylphenyl)-N-(1-methylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide

C31H40FN5O2Si — CID 165391732

IUPAC2-(2-fluoro-4-methylphenyl)-N-(1-methylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide
SMILESCc1ccc(-c2c(C(=O)NC3CCN(C)CC3)cc(-c3ccnc4[nH]ccc34)n2COCC[Si](C)(C)C)c(F)c1
InChIInChI=1S/C31H40FN5O2Si/c1-21-6-7-25(27(32)18-21)29-26(31(38)35-22-10-14-36(2)15-11-22)19-28(37(29)20-39-16-17-40(3,4)5)23-8-12-33-30-24(23)9-13-34-30/h6-9,12-13,18-19,22H,10-11,14-17,20H2,1-5H3,(H,33,34)(H,35,38)
InChIKeyWRVJRPRBTYPCFJ-UHFFFAOYSA-N
MW561.78 g/mol
LogP6.28
Rot. Bonds9

About 2-(2-fluoro-4-methylphenyl)-N-(1-methylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide

2-(2-fluoro-4-methylphenyl)-N-(1-methylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide (PubChem CID 165391732) has the molecular formula C31H40FN5O2Si and a molecular weight of 561.78 g/mol. Its IUPAC name is 2-(2-fluoro-4-methylphenyl)-N-(1-methylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-(2-fluoro-4-methylphenyl)-N-(1-methylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide
PubChem CID165391732
Molecular FormulaC31H40FN5O2Si
Molecular Weight561.78 g/mol
Exact Mass561.29
IUPAC Name2-(2-fluoro-4-methylphenyl)-N-(1-methylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide
SMILESCc1ccc(-c2c(C(=O)NC3CCN(C)CC3)cc(-c3ccnc4[nH]ccc34)n2COCC[Si](C)(C)C)c(F)c1
InChIInChI=1S/C31H40FN5O2Si/c1-21-6-7-25(27(32)18-21)29-26(31(38)35-22-10-14-36(2)15-11-22)19-28(37(29)20-39-16-17-40(3,4)5)23-8-12-33-30-24(23)9-13-34-30/h6-9,12-13,18-19,22H,10-11,14-17,20H2,1-5H3,(H,33,34)(H,35,38)
InChIKeyWRVJRPRBTYPCFJ-UHFFFAOYSA-N
XLogP6.28
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.78
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(2-fluoro-4-methylphenyl)-N-(1-methylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide?
The IUPAC name of 2-(2-fluoro-4-methylphenyl)-N-(1-methylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide (CID 165391732) is 2-(2-fluoro-4-methylphenyl)-N-(1-methylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide.
What is the SMILES notation for 2-(2-fluoro-4-methylphenyl)-N-(1-methylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide?
The canonical SMILES for 2-(2-fluoro-4-methylphenyl)-N-(1-methylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide is Cc1ccc(-c2c(C(=O)NC3CCN(C)CC3)cc(-c3ccnc4[nH]ccc34)n2COCC[Si](C)(C)C)c(F)c1.
What is the InChIKey of 2-(2-fluoro-4-methylphenyl)-N-(1-methylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide?
The InChIKey is WRVJRPRBTYPCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN5O2Si/c1-21-6-7-25(27(32)18-21)29-26(31(38)35-22-10-14-36(2)15-11-22)19-28(37(29)20-39-16-17-40(3,4)5)23-8-12-33-30-24(23)9-13-34-30/h6-9,12-13,18-19,22H,10-11,14-17,20H2,1-5H3,(H,33,34)(H,35,38).
What are the key properties of 2-(2-fluoro-4-methylphenyl)-N-(1-methylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide?
2-(2-fluoro-4-methylphenyl)-N-(1-methylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide has a molecular weight of 561.78 g/mol, XLogP of 6.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-methylphenyl)-N-(1-methylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 165391732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).