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

C27H32F2N4O2Si — CID 165391717

IUPACN-(2-fluoroethyl)-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide
SMILESCc1ccc(-c2c(C(=O)NCCF)cc(-c3ccnc4[nH]ccc34)n2COCC[Si](C)(C)C)c(F)c1
InChIInChI=1S/C27H32F2N4O2Si/c1-18-5-6-21(23(29)15-18)25-22(27(34)32-12-9-28)16-24(33(25)17-35-13-14-36(2,3)4)19-7-10-30-26-20(19)8-11-31-26/h5-8,10-11,15-16H,9,12-14,17H2,1-4H3,(H,30,31)(H,32,34)
InChIKeyDWSGYHJDOGPGRE-UHFFFAOYSA-N
MW510.66 g/mol
LogP6.16
Rot. Bonds10

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

N-(2-fluoroethyl)-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide (PubChem CID 165391717) has the molecular formula C27H32F2N4O2Si and a molecular weight of 510.66 g/mol. Its IUPAC name is N-(2-fluoroethyl)-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(2-fluoroethyl)-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide
PubChem CID165391717
Molecular FormulaC27H32F2N4O2Si
Molecular Weight510.66 g/mol
Exact Mass510.23
IUPAC NameN-(2-fluoroethyl)-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide
SMILESCc1ccc(-c2c(C(=O)NCCF)cc(-c3ccnc4[nH]ccc34)n2COCC[Si](C)(C)C)c(F)c1
InChIInChI=1S/C27H32F2N4O2Si/c1-18-5-6-21(23(29)15-18)25-22(27(34)32-12-9-28)16-24(33(25)17-35-13-14-36(2,3)4)19-7-10-30-26-20(19)8-11-31-26/h5-8,10-11,15-16H,9,12-14,17H2,1-4H3,(H,30,31)(H,32,34)
InChIKeyDWSGYHJDOGPGRE-UHFFFAOYSA-N
XLogP6.16
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-fluoroethyl)-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide?
The IUPAC name of N-(2-fluoroethyl)-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide (CID 165391717) is N-(2-fluoroethyl)-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-(2-fluoroethyl)-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide?
The canonical SMILES for N-(2-fluoroethyl)-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide is Cc1ccc(-c2c(C(=O)NCCF)cc(-c3ccnc4[nH]ccc34)n2COCC[Si](C)(C)C)c(F)c1.
What is the InChIKey of N-(2-fluoroethyl)-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide?
The InChIKey is DWSGYHJDOGPGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N4O2Si/c1-18-5-6-21(23(29)15-18)25-22(27(34)32-12-9-28)16-24(33(25)17-35-13-14-36(2,3)4)19-7-10-30-26-20(19)8-11-31-26/h5-8,10-11,15-16H,9,12-14,17H2,1-4H3,(H,30,31)(H,32,34).
What are the key properties of N-(2-fluoroethyl)-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide?
N-(2-fluoroethyl)-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide has a molecular weight of 510.66 g/mol, XLogP of 6.16, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoroethyl)-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 165391717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).