1-(4-fluorophenyl)-5-[4-(methoxymethyl)-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]-6-methylindazole

C27H32FN5O3S — CID 166916255

IUPAC1-(4-fluorophenyl)-5-[4-(methoxymethyl)-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]-6-methylindazole
SMILESCCCn1cc(S(=O)(=O)N2CCC(COC)(c3cc4cnn(-c5ccc(F)cc5)c4cc3C)CC2)cn1
InChIInChI=1S/C27H32FN5O3S/c1-4-11-31-18-24(17-29-31)37(34,35)32-12-9-27(10-13-32,19-36-3)25-15-21-16-30-33(26(21)14-20(25)2)23-7-5-22(28)6-8-23/h5-8,14-18H,4,9-13,19H2,1-3H3
InChIKeyTXYFHJPCMXASRX-UHFFFAOYSA-N
MW525.65 g/mol
LogP4.45
Rot. Bonds8

About 1-(4-fluorophenyl)-5-[4-(methoxymethyl)-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]-6-methylindazole

1-(4-fluorophenyl)-5-[4-(methoxymethyl)-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]-6-methylindazole (PubChem CID 166916255) has the molecular formula C27H32FN5O3S and a molecular weight of 525.65 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-[4-(methoxymethyl)-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]-6-methylindazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-[4-(methoxymethyl)-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]-6-methylindazole
PubChem CID166916255
Molecular FormulaC27H32FN5O3S
Molecular Weight525.65 g/mol
Exact Mass525.22
IUPAC Name1-(4-fluorophenyl)-5-[4-(methoxymethyl)-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]-6-methylindazole
SMILESCCCn1cc(S(=O)(=O)N2CCC(COC)(c3cc4cnn(-c5ccc(F)cc5)c4cc3C)CC2)cn1
InChIInChI=1S/C27H32FN5O3S/c1-4-11-31-18-24(17-29-31)37(34,35)32-12-9-27(10-13-32,19-36-3)25-15-21-16-30-33(26(21)14-20(25)2)23-7-5-22(28)6-8-23/h5-8,14-18H,4,9-13,19H2,1-3H3
InChIKeyTXYFHJPCMXASRX-UHFFFAOYSA-N
XLogP4.45
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

US11787780, Example 117
CID 163429989
US11787780, Example 13
CID 163518189
US11787780, Example 12
CID 163518190
US11787780, Example 6
CID 163619812
US11787780, Example 178
CID 164049209
US11787780, Example 8
CID 164116154
US11787780, Example 10
CID 164116155
US11787780, Example 9
CID 164116156
US11787780, Example 176
CID 164136295
US11787780, Example 151
CID 166916229
US11787780, Example 153
CID 166916234
US11787780, Example 325
CID 166916245

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-[4-(methoxymethyl)-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]-6-methylindazole?
The IUPAC name of 1-(4-fluorophenyl)-5-[4-(methoxymethyl)-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]-6-methylindazole (CID 166916255) is 1-(4-fluorophenyl)-5-[4-(methoxymethyl)-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]-6-methylindazole.
What is the SMILES notation for 1-(4-fluorophenyl)-5-[4-(methoxymethyl)-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]-6-methylindazole?
The canonical SMILES for 1-(4-fluorophenyl)-5-[4-(methoxymethyl)-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]-6-methylindazole is CCCn1cc(S(=O)(=O)N2CCC(COC)(c3cc4cnn(-c5ccc(F)cc5)c4cc3C)CC2)cn1.
What is the InChIKey of 1-(4-fluorophenyl)-5-[4-(methoxymethyl)-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]-6-methylindazole?
The InChIKey is TXYFHJPCMXASRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O3S/c1-4-11-31-18-24(17-29-31)37(34,35)32-12-9-27(10-13-32,19-36-3)25-15-21-16-30-33(26(21)14-20(25)2)23-7-5-22(28)6-8-23/h5-8,14-18H,4,9-13,19H2,1-3H3.
What are the key properties of 1-(4-fluorophenyl)-5-[4-(methoxymethyl)-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]-6-methylindazole?
1-(4-fluorophenyl)-5-[4-(methoxymethyl)-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]-6-methylindazole has a molecular weight of 525.65 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-[4-(methoxymethyl)-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]-6-methylindazole is sourced from PubChem (CID 166916255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).