2-[[4-[4-fluoro-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane

C31H39FN6OSi — CID 69350423

IUPAC2-[[4-[4-fluoro-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCc1cccc(-c2nn(COCC[Si](C)(C)C)cc2-c2ccc(F)c(-c3ccc(N4CCN(C)CC4)nc3)c2)n1
InChIInChI=1S/C31H39FN6OSi/c1-23-7-6-8-29(34-23)31-27(21-38(35-31)22-39-17-18-40(3,4)5)24-9-11-28(32)26(19-24)25-10-12-30(33-20-25)37-15-13-36(2)14-16-37/h6-12,19-21H,13-18,22H2,1-5H3
InChIKeyWWIHDXNIDYILDW-UHFFFAOYSA-N
MW558.78 g/mol
LogP6.19
Rot. Bonds9

About 2-[[4-[4-fluoro-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane

2-[[4-[4-fluoro-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 69350423) has the molecular formula C31H39FN6OSi and a molecular weight of 558.78 g/mol. Its IUPAC name is 2-[[4-[4-fluoro-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[4-[4-fluoro-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID69350423
Molecular FormulaC31H39FN6OSi
Molecular Weight558.78 g/mol
Exact Mass558.29
IUPAC Name2-[[4-[4-fluoro-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCc1cccc(-c2nn(COCC[Si](C)(C)C)cc2-c2ccc(F)c(-c3ccc(N4CCN(C)CC4)nc3)c2)n1
InChIInChI=1S/C31H39FN6OSi/c1-23-7-6-8-29(34-23)31-27(21-38(35-31)22-39-17-18-40(3,4)5)24-9-11-28(32)26(19-24)25-10-12-30(33-20-25)37-15-13-36(2)14-16-37/h6-12,19-21H,13-18,22H2,1-5H3
InChIKeyWWIHDXNIDYILDW-UHFFFAOYSA-N
XLogP6.19
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.78
LogP ≤ 56.19
H-Bond Donors ≤ 50
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 2-[[4-[4-fluoro-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[4-[4-fluoro-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane (CID 69350423) is 2-[[4-[4-fluoro-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[4-[4-fluoro-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[4-[4-fluoro-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane is Cc1cccc(-c2nn(COCC[Si](C)(C)C)cc2-c2ccc(F)c(-c3ccc(N4CCN(C)CC4)nc3)c2)n1.
What is the InChIKey of 2-[[4-[4-fluoro-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is WWIHDXNIDYILDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN6OSi/c1-23-7-6-8-29(34-23)31-27(21-38(35-31)22-39-17-18-40(3,4)5)24-9-11-28(32)26(19-24)25-10-12-30(33-20-25)37-15-13-36(2)14-16-37/h6-12,19-21H,13-18,22H2,1-5H3.
What are the key properties of 2-[[4-[4-fluoro-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[4-[4-fluoro-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 558.78 g/mol, XLogP of 6.19, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-fluoro-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 69350423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).