3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol

C23H18ClF4N5O — CID 154636050

IUPAC3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
SMILESCC1(O)CC(n2ncc(-c3[nH]cc(-c4c(F)cccc4Cl)c3-c3cnccn3)c2C(F)(F)F)C1
InChIInChI=1S/C23H18ClF4N5O/c1-22(34)7-12(8-22)33-21(23(26,27)28)14(10-32-33)20-19(17-11-29-5-6-30-17)13(9-31-20)18-15(24)3-2-4-16(18)25/h2-6,9-12,31,34H,7-8H2,1H3
InChIKeyXLGWBVSQXAHWMY-UHFFFAOYSA-N
MW491.88 g/mol
LogP5.90
Rot. Bonds4

About 3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol

3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol (PubChem CID 154636050) has the molecular formula C23H18ClF4N5O and a molecular weight of 491.88 g/mol. Its IUPAC name is 3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol.

Molecular Properties

Compound Name3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
PubChem CID154636050
Molecular FormulaC23H18ClF4N5O
Molecular Weight491.88 g/mol
Exact Mass491.11
IUPAC Name3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
SMILESCC1(O)CC(n2ncc(-c3[nH]cc(-c4c(F)cccc4Cl)c3-c3cnccn3)c2C(F)(F)F)C1
InChIInChI=1S/C23H18ClF4N5O/c1-22(34)7-12(8-22)33-21(23(26,27)28)14(10-32-33)20-19(17-11-29-5-6-30-17)13(9-31-20)18-15(24)3-2-4-16(18)25/h2-6,9-12,31,34H,7-8H2,1H3
InChIKeyXLGWBVSQXAHWMY-UHFFFAOYSA-N
XLogP5.90
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.88
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol with MolForge

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Related Compounds

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
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
ethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate
CID 160617625
cyclopropyl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
CID 154636195
(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-chloro-N-cyclopropyl-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1H-pyrrol-3-yl]benzamide
CID 154636073
O-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate
CID 123421303
2-[4-[3-(2-chloro-6-fluorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]butan-1-ol
CID 166464412
CID 174141523
CID 174141523
2-(2,6-dimethylphenyl)pyrazine
CID 91666747
N-(4-fluoro-1H-indazol-3-yl)pyrazine-2-carboxamide
CID 51102709
4-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
CID 152642068

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol?
The IUPAC name of 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) is 3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol.
What is the SMILES notation for 3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol?
The canonical SMILES for 3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol is CC1(O)CC(n2ncc(-c3[nH]cc(-c4c(F)cccc4Cl)c3-c3cnccn3)c2C(F)(F)F)C1.
What is the InChIKey of 3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol?
The InChIKey is XLGWBVSQXAHWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF4N5O/c1-22(34)7-12(8-22)33-21(23(26,27)28)14(10-32-33)20-19(17-11-29-5-6-30-17)13(9-31-20)18-15(24)3-2-4-16(18)25/h2-6,9-12,31,34H,7-8H2,1H3.
What are the key properties of 3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol?
3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol has a molecular weight of 491.88 g/mol, XLogP of 5.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol is sourced from PubChem (CID 154636050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).