1-(4-fluorophenyl)-7-methyl-5-[4-(1-propylpyrazol-4-yl)sulfonyl-4,7-diazaspiro[2.5]octan-7-yl]indazole

C26H29FN6O2S — CID 166916231

IUPAC1-(4-fluorophenyl)-7-methyl-5-[4-(1-propylpyrazol-4-yl)sulfonyl-4,7-diazaspiro[2.5]octan-7-yl]indazole
SMILESCCCn1cc(S(=O)(=O)N2CCN(c3cc(C)c4c(cnn4-c4ccc(F)cc4)c3)CC23CC3)cn1
InChIInChI=1S/C26H29FN6O2S/c1-3-10-31-17-24(16-28-31)36(34,35)32-12-11-30(18-26(32)8-9-26)23-13-19(2)25-20(14-23)15-29-33(25)22-6-4-21(27)5-7-22/h4-7,13-17H,3,8-12,18H2,1-2H3
InChIKeyMCGGOJDFWINYHR-UHFFFAOYSA-N
MW508.62 g/mol
LogP4.12
Rot. Bonds6

About 1-(4-fluorophenyl)-7-methyl-5-[4-(1-propylpyrazol-4-yl)sulfonyl-4,7-diazaspiro[2.5]octan-7-yl]indazole

1-(4-fluorophenyl)-7-methyl-5-[4-(1-propylpyrazol-4-yl)sulfonyl-4,7-diazaspiro[2.5]octan-7-yl]indazole (PubChem CID 166916231) has the molecular formula C26H29FN6O2S and a molecular weight of 508.62 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-7-methyl-5-[4-(1-propylpyrazol-4-yl)sulfonyl-4,7-diazaspiro[2.5]octan-7-yl]indazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-7-methyl-5-[4-(1-propylpyrazol-4-yl)sulfonyl-4,7-diazaspiro[2.5]octan-7-yl]indazole
PubChem CID166916231
Molecular FormulaC26H29FN6O2S
Molecular Weight508.62 g/mol
Exact Mass508.21
IUPAC Name1-(4-fluorophenyl)-7-methyl-5-[4-(1-propylpyrazol-4-yl)sulfonyl-4,7-diazaspiro[2.5]octan-7-yl]indazole
SMILESCCCn1cc(S(=O)(=O)N2CCN(c3cc(C)c4c(cnn4-c4ccc(F)cc4)c3)CC23CC3)cn1
InChIInChI=1S/C26H29FN6O2S/c1-3-10-31-17-24(16-28-31)36(34,35)32-12-11-30(18-26(32)8-9-26)23-13-19(2)25-20(14-23)15-29-33(25)22-6-4-21(27)5-7-22/h4-7,13-17H,3,8-12,18H2,1-2H3
InChIKeyMCGGOJDFWINYHR-UHFFFAOYSA-N
XLogP4.12
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-7-methyl-5-[4-(1-propylpyrazol-4-yl)sulfonyl-4,7-diazaspiro[2.5]octan-7-yl]indazole?
The IUPAC name of 1-(4-fluorophenyl)-7-methyl-5-[4-(1-propylpyrazol-4-yl)sulfonyl-4,7-diazaspiro[2.5]octan-7-yl]indazole (CID 166916231) is 1-(4-fluorophenyl)-7-methyl-5-[4-(1-propylpyrazol-4-yl)sulfonyl-4,7-diazaspiro[2.5]octan-7-yl]indazole.
What is the SMILES notation for 1-(4-fluorophenyl)-7-methyl-5-[4-(1-propylpyrazol-4-yl)sulfonyl-4,7-diazaspiro[2.5]octan-7-yl]indazole?
The canonical SMILES for 1-(4-fluorophenyl)-7-methyl-5-[4-(1-propylpyrazol-4-yl)sulfonyl-4,7-diazaspiro[2.5]octan-7-yl]indazole is CCCn1cc(S(=O)(=O)N2CCN(c3cc(C)c4c(cnn4-c4ccc(F)cc4)c3)CC23CC3)cn1.
What is the InChIKey of 1-(4-fluorophenyl)-7-methyl-5-[4-(1-propylpyrazol-4-yl)sulfonyl-4,7-diazaspiro[2.5]octan-7-yl]indazole?
The InChIKey is MCGGOJDFWINYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O2S/c1-3-10-31-17-24(16-28-31)36(34,35)32-12-11-30(18-26(32)8-9-26)23-13-19(2)25-20(14-23)15-29-33(25)22-6-4-21(27)5-7-22/h4-7,13-17H,3,8-12,18H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-7-methyl-5-[4-(1-propylpyrazol-4-yl)sulfonyl-4,7-diazaspiro[2.5]octan-7-yl]indazole?
1-(4-fluorophenyl)-7-methyl-5-[4-(1-propylpyrazol-4-yl)sulfonyl-4,7-diazaspiro[2.5]octan-7-yl]indazole has a molecular weight of 508.62 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-7-methyl-5-[4-(1-propylpyrazol-4-yl)sulfonyl-4,7-diazaspiro[2.5]octan-7-yl]indazole is sourced from PubChem (CID 166916231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).