1-[4-(5-chloro-6-cyclobutyloxy-3-pyridinyl)-5-cyclopropyl-2-fluorophenyl]-2-methylsulfonylethanone

C21H21ClFNO4S — CID 162180116

IUPAC1-[4-(5-chloro-6-cyclobutyloxy-3-pyridinyl)-5-cyclopropyl-2-fluorophenyl]-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)c1cc(C2CC2)c(-c2cnc(OC3CCC3)c(Cl)c2)cc1F
InChIInChI=1S/C21H21ClFNO4S/c1-29(26,27)11-20(25)17-8-15(12-5-6-12)16(9-19(17)23)13-7-18(22)21(24-10-13)28-14-3-2-4-14/h7-10,12,14H,2-6,11H2,1H3
InChIKeyZOXGDBXMKYXDFZ-UHFFFAOYSA-N
MW437.92 g/mol
LogP4.58
Rot. Bonds7

About 1-[4-(5-chloro-6-cyclobutyloxy-3-pyridinyl)-5-cyclopropyl-2-fluorophenyl]-2-methylsulfonylethanone

1-[4-(5-chloro-6-cyclobutyloxy-3-pyridinyl)-5-cyclopropyl-2-fluorophenyl]-2-methylsulfonylethanone (PubChem CID 162180116) has the molecular formula C21H21ClFNO4S and a molecular weight of 437.92 g/mol. Its IUPAC name is 1-[4-(5-chloro-6-cyclobutyloxy-3-pyridinyl)-5-cyclopropyl-2-fluorophenyl]-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-[4-(5-chloro-6-cyclobutyloxy-3-pyridinyl)-5-cyclopropyl-2-fluorophenyl]-2-methylsulfonylethanone
PubChem CID162180116
Molecular FormulaC21H21ClFNO4S
Molecular Weight437.92 g/mol
Exact Mass437.09
IUPAC Name1-[4-(5-chloro-6-cyclobutyloxy-3-pyridinyl)-5-cyclopropyl-2-fluorophenyl]-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)c1cc(C2CC2)c(-c2cnc(OC3CCC3)c(Cl)c2)cc1F
InChIInChI=1S/C21H21ClFNO4S/c1-29(26,27)11-20(25)17-8-15(12-5-6-12)16(9-19(17)23)13-7-18(22)21(24-10-13)28-14-3-2-4-14/h7-10,12,14H,2-6,11H2,1H3
InChIKeyZOXGDBXMKYXDFZ-UHFFFAOYSA-N
XLogP4.58
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.92
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-6-cyclobutyloxy-3-pyridinyl)-5-cyclopropyl-2-fluorophenyl]-2-methylsulfonylethanone?
The IUPAC name of 1-[4-(5-chloro-6-cyclobutyloxy-3-pyridinyl)-5-cyclopropyl-2-fluorophenyl]-2-methylsulfonylethanone (CID 162180116) is 1-[4-(5-chloro-6-cyclobutyloxy-3-pyridinyl)-5-cyclopropyl-2-fluorophenyl]-2-methylsulfonylethanone.
What is the SMILES notation for 1-[4-(5-chloro-6-cyclobutyloxy-3-pyridinyl)-5-cyclopropyl-2-fluorophenyl]-2-methylsulfonylethanone?
The canonical SMILES for 1-[4-(5-chloro-6-cyclobutyloxy-3-pyridinyl)-5-cyclopropyl-2-fluorophenyl]-2-methylsulfonylethanone is CS(=O)(=O)CC(=O)c1cc(C2CC2)c(-c2cnc(OC3CCC3)c(Cl)c2)cc1F.
What is the InChIKey of 1-[4-(5-chloro-6-cyclobutyloxy-3-pyridinyl)-5-cyclopropyl-2-fluorophenyl]-2-methylsulfonylethanone?
The InChIKey is ZOXGDBXMKYXDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFNO4S/c1-29(26,27)11-20(25)17-8-15(12-5-6-12)16(9-19(17)23)13-7-18(22)21(24-10-13)28-14-3-2-4-14/h7-10,12,14H,2-6,11H2,1H3.
What are the key properties of 1-[4-(5-chloro-6-cyclobutyloxy-3-pyridinyl)-5-cyclopropyl-2-fluorophenyl]-2-methylsulfonylethanone?
1-[4-(5-chloro-6-cyclobutyloxy-3-pyridinyl)-5-cyclopropyl-2-fluorophenyl]-2-methylsulfonylethanone has a molecular weight of 437.92 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-6-cyclobutyloxy-3-pyridinyl)-5-cyclopropyl-2-fluorophenyl]-2-methylsulfonylethanone is sourced from PubChem (CID 162180116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).