tert-butyl-[3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane

C29H35ClFN5OSi — CID 154636076

IUPACtert-butyl-[3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane
SMILESCc1c(-c2[nH]cc(-c3c(F)cccc3Cl)c2-c2cnccn2)cnn1C1CC(C)(O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C29H35ClFN5OSi/c1-18-20(16-35-36(18)19-13-29(5,14-19)37-38(6,7)28(2,3)4)27-26(24-17-32-11-12-33-24)21(15-34-27)25-22(30)9-8-10-23(25)31/h8-12,15-17,19,34H,13-14H2,1-7H3
InChIKeyFNBFXVKOHHKCEV-UHFFFAOYSA-N
MW552.17 g/mol
LogP8.22
Rot. Bonds6

About tert-butyl-[3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane

tert-butyl-[3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane (PubChem CID 154636076) has the molecular formula C29H35ClFN5OSi and a molecular weight of 552.17 g/mol. Its IUPAC name is tert-butyl-[3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane
PubChem CID154636076
Molecular FormulaC29H35ClFN5OSi
Molecular Weight552.17 g/mol
Exact Mass551.23
IUPAC Nametert-butyl-[3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane
SMILESCc1c(-c2[nH]cc(-c3c(F)cccc3Cl)c2-c2cnccn2)cnn1C1CC(C)(O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C29H35ClFN5OSi/c1-18-20(16-35-36(18)19-13-29(5,14-19)37-38(6,7)28(2,3)4)27-26(24-17-32-11-12-33-24)21(15-34-27)25-22(30)9-8-10-23(25)31/h8-12,15-17,19,34H,13-14H2,1-7H3
InChIKeyFNBFXVKOHHKCEV-UHFFFAOYSA-N
XLogP8.22
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.17
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[3-[4-[3-(2-chloro-6-fluorophenyl)-4-pyrazin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane
CID 154695855
3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
CID 154636050
cyclopropyl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
CID 154636195
ethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate
CID 160617625
(2R)-1-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 154636250
2-(2,6-dimethylphenyl)pyrazine
CID 91666747
5-(2-chloro-6-fluorophenyl)-1-methylpyrazole
CID 175129840
(7R)-7-(2-chloro-6-fluorophenyl)-5-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135726857
2-(2-chloro-6-fluorophenyl)-5-(1-ethyl-3-pyrazin-2-ylpyrazol-5-yl)-1H-indole
CID 51036879
4-(2,6-dichlorophenyl)-3-fluoropyridine
CID 133090517
3-(2,6-dichlorophenyl)-4-fluoropyridine
CID 133090486
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazine-2-carboxamide
CID 4082731

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane (CID 154636076) is tert-butyl-[3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane is Cc1c(-c2[nH]cc(-c3c(F)cccc3Cl)c2-c2cnccn2)cnn1C1CC(C)(O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of tert-butyl-[3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane?
The InChIKey is FNBFXVKOHHKCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClFN5OSi/c1-18-20(16-35-36(18)19-13-29(5,14-19)37-38(6,7)28(2,3)4)27-26(24-17-32-11-12-33-24)21(15-34-27)25-22(30)9-8-10-23(25)31/h8-12,15-17,19,34H,13-14H2,1-7H3.
What are the key properties of tert-butyl-[3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane?
tert-butyl-[3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane has a molecular weight of 552.17 g/mol, XLogP of 8.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane is sourced from PubChem (CID 154636076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).