1-(4-fluorophenyl)-6-methyl-5-[4-(1-propylpyrazol-4-yl)sulfonyl-4,7-diazaspiro[2.5]octan-7-yl]benzotriazole

C25H28FN7O2S — CID 167337384

IUPAC1-(4-fluorophenyl)-6-methyl-5-[4-(1-propylpyrazol-4-yl)sulfonyl-4,7-diazaspiro[2.5]octan-7-yl]benzotriazole
SMILESCCCn1cc(S(=O)(=O)N2CCN(c3cc4nnn(-c5ccc(F)cc5)c4cc3C)CC23CC3)cn1
InChIInChI=1S/C25H28FN7O2S/c1-3-10-31-16-21(15-27-31)36(34,35)32-12-11-30(17-25(32)8-9-25)23-14-22-24(13-18(23)2)33(29-28-22)20-6-4-19(26)5-7-20/h4-7,13-16H,3,8-12,17H2,1-2H3
InChIKeyDGRZUQUUPGHLIC-UHFFFAOYSA-N
MW509.61 g/mol
LogP3.52
Rot. Bonds6

About 1-(4-fluorophenyl)-6-methyl-5-[4-(1-propylpyrazol-4-yl)sulfonyl-4,7-diazaspiro[2.5]octan-7-yl]benzotriazole

1-(4-fluorophenyl)-6-methyl-5-[4-(1-propylpyrazol-4-yl)sulfonyl-4,7-diazaspiro[2.5]octan-7-yl]benzotriazole (PubChem CID 167337384) has the molecular formula C25H28FN7O2S and a molecular weight of 509.61 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-methyl-5-[4-(1-propylpyrazol-4-yl)sulfonyl-4,7-diazaspiro[2.5]octan-7-yl]benzotriazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-methyl-5-[4-(1-propylpyrazol-4-yl)sulfonyl-4,7-diazaspiro[2.5]octan-7-yl]benzotriazole
PubChem CID167337384
Molecular FormulaC25H28FN7O2S
Molecular Weight509.61 g/mol
Exact Mass509.20
IUPAC Name1-(4-fluorophenyl)-6-methyl-5-[4-(1-propylpyrazol-4-yl)sulfonyl-4,7-diazaspiro[2.5]octan-7-yl]benzotriazole
SMILESCCCn1cc(S(=O)(=O)N2CCN(c3cc4nnn(-c5ccc(F)cc5)c4cc3C)CC23CC3)cn1
InChIInChI=1S/C25H28FN7O2S/c1-3-10-31-16-21(15-27-31)36(34,35)32-12-11-30(17-25(32)8-9-25)23-14-22-24(13-18(23)2)33(29-28-22)20-6-4-19(26)5-7-20/h4-7,13-16H,3,8-12,17H2,1-2H3
InChIKeyDGRZUQUUPGHLIC-UHFFFAOYSA-N
XLogP3.52
TPSA89.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[4-(1-propylpyrazol-4-yl)sulfonyl-4,7-diazaspiro[2.5]octan-7-yl]benzotriazole?
The IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[4-(1-propylpyrazol-4-yl)sulfonyl-4,7-diazaspiro[2.5]octan-7-yl]benzotriazole (CID 167337384) is 1-(4-fluorophenyl)-6-methyl-5-[4-(1-propylpyrazol-4-yl)sulfonyl-4,7-diazaspiro[2.5]octan-7-yl]benzotriazole.
What is the SMILES notation for 1-(4-fluorophenyl)-6-methyl-5-[4-(1-propylpyrazol-4-yl)sulfonyl-4,7-diazaspiro[2.5]octan-7-yl]benzotriazole?
The canonical SMILES for 1-(4-fluorophenyl)-6-methyl-5-[4-(1-propylpyrazol-4-yl)sulfonyl-4,7-diazaspiro[2.5]octan-7-yl]benzotriazole is CCCn1cc(S(=O)(=O)N2CCN(c3cc4nnn(-c5ccc(F)cc5)c4cc3C)CC23CC3)cn1.
What is the InChIKey of 1-(4-fluorophenyl)-6-methyl-5-[4-(1-propylpyrazol-4-yl)sulfonyl-4,7-diazaspiro[2.5]octan-7-yl]benzotriazole?
The InChIKey is DGRZUQUUPGHLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O2S/c1-3-10-31-16-21(15-27-31)36(34,35)32-12-11-30(17-25(32)8-9-25)23-14-22-24(13-18(23)2)33(29-28-22)20-6-4-19(26)5-7-20/h4-7,13-16H,3,8-12,17H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-6-methyl-5-[4-(1-propylpyrazol-4-yl)sulfonyl-4,7-diazaspiro[2.5]octan-7-yl]benzotriazole?
1-(4-fluorophenyl)-6-methyl-5-[4-(1-propylpyrazol-4-yl)sulfonyl-4,7-diazaspiro[2.5]octan-7-yl]benzotriazole has a molecular weight of 509.61 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-6-methyl-5-[4-(1-propylpyrazol-4-yl)sulfonyl-4,7-diazaspiro[2.5]octan-7-yl]benzotriazole is sourced from PubChem (CID 167337384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).