N-[2,4-difluoro-3-[1-[6-(4-methylpiperazin-1-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]imidazo[1,5-a]pyridin-6-yl]phenyl]-5-fluoro-2-methoxy-N-methylpyridine-3-sulfonamide

C38H43F3N8O4SSi — CID 164594671

IUPACN-[2,4-difluoro-3-[1-[6-(4-methylpiperazin-1-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]imidazo[1,5-a]pyridin-6-yl]phenyl]-5-fluoro-2-methoxy-N-methylpyridine-3-sulfonamide
SMILESCOc1ncc(F)cc1S(=O)(=O)N(C)c1ccc(F)c(-c2ccc3c(-c4nc5ccc(N6CCN(C)CC6)cc5n4COCC[Si](C)(C)C)ncn3c2)c1F
InChIInChI=1S/C38H43F3N8O4SSi/c1-45-13-15-47(16-14-45)27-8-10-29-32(20-27)49(24-53-17-18-55(4,5)6)37(44-29)36-31-11-7-25(22-48(31)23-43-36)34-28(40)9-12-30(35(34)41)46(2)54(50,51)33-19-26(39)21-42-38(33)52-3/h7-12,19-23H,13-18,24H2,1-6H3
InChIKeyZNEQFRVEZHITKI-UHFFFAOYSA-N
MW792.96 g/mol
LogP6.73
Rot. Bonds12

About N-[2,4-difluoro-3-[1-[6-(4-methylpiperazin-1-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]imidazo[1,5-a]pyridin-6-yl]phenyl]-5-fluoro-2-methoxy-N-methylpyridine-3-sulfonamide

N-[2,4-difluoro-3-[1-[6-(4-methylpiperazin-1-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]imidazo[1,5-a]pyridin-6-yl]phenyl]-5-fluoro-2-methoxy-N-methylpyridine-3-sulfonamide (PubChem CID 164594671) has the molecular formula C38H43F3N8O4SSi and a molecular weight of 792.96 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[1-[6-(4-methylpiperazin-1-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]imidazo[1,5-a]pyridin-6-yl]phenyl]-5-fluoro-2-methoxy-N-methylpyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[1-[6-(4-methylpiperazin-1-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]imidazo[1,5-a]pyridin-6-yl]phenyl]-5-fluoro-2-methoxy-N-methylpyridine-3-sulfonamide
PubChem CID164594671
Molecular FormulaC38H43F3N8O4SSi
Molecular Weight792.96 g/mol
Exact Mass792.28
IUPAC NameN-[2,4-difluoro-3-[1-[6-(4-methylpiperazin-1-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]imidazo[1,5-a]pyridin-6-yl]phenyl]-5-fluoro-2-methoxy-N-methylpyridine-3-sulfonamide
SMILESCOc1ncc(F)cc1S(=O)(=O)N(C)c1ccc(F)c(-c2ccc3c(-c4nc5ccc(N6CCN(C)CC6)cc5n4COCC[Si](C)(C)C)ncn3c2)c1F
InChIInChI=1S/C38H43F3N8O4SSi/c1-45-13-15-47(16-14-45)27-8-10-29-32(20-27)49(24-53-17-18-55(4,5)6)37(44-29)36-31-11-7-25(22-48(31)23-43-36)34-28(40)9-12-30(35(34)41)46(2)54(50,51)33-19-26(39)21-42-38(33)52-3/h7-12,19-23H,13-18,24H2,1-6H3
InChIKeyZNEQFRVEZHITKI-UHFFFAOYSA-N
XLogP6.73
TPSA110.33 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.96
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-[2,4-difluoro-3-[1-[6-(4-methylpiperazin-1-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]imidazo[1,5-a]pyridin-6-yl]phenyl]-5-fluoro-2-methoxy-N-methylpyridine-3-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[1-[6-(4-methylpiperazin-1-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]imidazo[1,5-a]pyridin-6-yl]phenyl]-5-fluoro-2-methoxy-N-methylpyridine-3-sulfonamide (CID 164594671) is N-[2,4-difluoro-3-[1-[6-(4-methylpiperazin-1-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]imidazo[1,5-a]pyridin-6-yl]phenyl]-5-fluoro-2-methoxy-N-methylpyridine-3-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[1-[6-(4-methylpiperazin-1-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]imidazo[1,5-a]pyridin-6-yl]phenyl]-5-fluoro-2-methoxy-N-methylpyridine-3-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[1-[6-(4-methylpiperazin-1-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]imidazo[1,5-a]pyridin-6-yl]phenyl]-5-fluoro-2-methoxy-N-methylpyridine-3-sulfonamide is COc1ncc(F)cc1S(=O)(=O)N(C)c1ccc(F)c(-c2ccc3c(-c4nc5ccc(N6CCN(C)CC6)cc5n4COCC[Si](C)(C)C)ncn3c2)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[1-[6-(4-methylpiperazin-1-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]imidazo[1,5-a]pyridin-6-yl]phenyl]-5-fluoro-2-methoxy-N-methylpyridine-3-sulfonamide?
The InChIKey is ZNEQFRVEZHITKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43F3N8O4SSi/c1-45-13-15-47(16-14-45)27-8-10-29-32(20-27)49(24-53-17-18-55(4,5)6)37(44-29)36-31-11-7-25(22-48(31)23-43-36)34-28(40)9-12-30(35(34)41)46(2)54(50,51)33-19-26(39)21-42-38(33)52-3/h7-12,19-23H,13-18,24H2,1-6H3.
What are the key properties of N-[2,4-difluoro-3-[1-[6-(4-methylpiperazin-1-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]imidazo[1,5-a]pyridin-6-yl]phenyl]-5-fluoro-2-methoxy-N-methylpyridine-3-sulfonamide?
N-[2,4-difluoro-3-[1-[6-(4-methylpiperazin-1-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]imidazo[1,5-a]pyridin-6-yl]phenyl]-5-fluoro-2-methoxy-N-methylpyridine-3-sulfonamide has a molecular weight of 792.96 g/mol, XLogP of 6.73, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[1-[6-(4-methylpiperazin-1-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]imidazo[1,5-a]pyridin-6-yl]phenyl]-5-fluoro-2-methoxy-N-methylpyridine-3-sulfonamide is sourced from PubChem (CID 164594671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).