1-tert-butyl-4-cyclopropyl-8-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-4H-pyrazolo[4,5-c]quinoline

C23H22F4N4OS — CID 90881720

IUPAC1-tert-butyl-4-cyclopropyl-8-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-4H-pyrazolo[4,5-c]quinoline
SMILESCC(C)(C)n1ncc2c1-c1cc(F)ccc1N(S(=O)c1ccc(C(F)(F)F)nc1)C2C1CC1
InChIInChI=1S/C23H22F4N4OS/c1-22(2,3)31-21-16-10-14(24)6-8-18(16)30(20(13-4-5-13)17(21)12-29-31)33(32)15-7-9-19(28-11-15)23(25,26)27/h6-13,20H,4-5H2,1-3H3
InChIKeyRMMMMJDJZUIROP-UHFFFAOYSA-N
MW478.52 g/mol
LogP5.85
Rot. Bonds3

About 1-tert-butyl-4-cyclopropyl-8-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-4H-pyrazolo[4,5-c]quinoline

1-tert-butyl-4-cyclopropyl-8-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-4H-pyrazolo[4,5-c]quinoline (PubChem CID 90881720) has the molecular formula C23H22F4N4OS and a molecular weight of 478.52 g/mol. Its IUPAC name is 1-tert-butyl-4-cyclopropyl-8-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-4H-pyrazolo[4,5-c]quinoline.

Molecular Properties

Compound Name1-tert-butyl-4-cyclopropyl-8-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-4H-pyrazolo[4,5-c]quinoline
PubChem CID90881720
Molecular FormulaC23H22F4N4OS
Molecular Weight478.52 g/mol
Exact Mass478.15
IUPAC Name1-tert-butyl-4-cyclopropyl-8-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-4H-pyrazolo[4,5-c]quinoline
SMILESCC(C)(C)n1ncc2c1-c1cc(F)ccc1N(S(=O)c1ccc(C(F)(F)F)nc1)C2C1CC1
InChIInChI=1S/C23H22F4N4OS/c1-22(2,3)31-21-16-10-14(24)6-8-18(16)30(20(13-4-5-13)17(21)12-29-31)33(32)15-7-9-19(28-11-15)23(25,26)27/h6-13,20H,4-5H2,1-3H3
InChIKeyRMMMMJDJZUIROP-UHFFFAOYSA-N
XLogP5.85
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.52
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-cyclopropyl-8-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-4H-pyrazolo[4,5-c]quinoline?
The IUPAC name of 1-tert-butyl-4-cyclopropyl-8-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-4H-pyrazolo[4,5-c]quinoline (CID 90881720) is 1-tert-butyl-4-cyclopropyl-8-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-4H-pyrazolo[4,5-c]quinoline.
What is the SMILES notation for 1-tert-butyl-4-cyclopropyl-8-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-4H-pyrazolo[4,5-c]quinoline?
The canonical SMILES for 1-tert-butyl-4-cyclopropyl-8-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-4H-pyrazolo[4,5-c]quinoline is CC(C)(C)n1ncc2c1-c1cc(F)ccc1N(S(=O)c1ccc(C(F)(F)F)nc1)C2C1CC1.
What is the InChIKey of 1-tert-butyl-4-cyclopropyl-8-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-4H-pyrazolo[4,5-c]quinoline?
The InChIKey is RMMMMJDJZUIROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4OS/c1-22(2,3)31-21-16-10-14(24)6-8-18(16)30(20(13-4-5-13)17(21)12-29-31)33(32)15-7-9-19(28-11-15)23(25,26)27/h6-13,20H,4-5H2,1-3H3.
What are the key properties of 1-tert-butyl-4-cyclopropyl-8-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-4H-pyrazolo[4,5-c]quinoline?
1-tert-butyl-4-cyclopropyl-8-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-4H-pyrazolo[4,5-c]quinoline has a molecular weight of 478.52 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-cyclopropyl-8-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-4H-pyrazolo[4,5-c]quinoline is sourced from PubChem (CID 90881720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).