1-(4-fluorophenyl)-6-methyl-5-[5-(1-propylpyrazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]indazole

C26H29FN6O2S — CID 166916265

IUPAC1-(4-fluorophenyl)-6-methyl-5-[5-(1-propylpyrazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]indazole
SMILESCCCn1cc(S(=O)(=O)N2CC3CCN(c4cc5cnn(-c6ccc(F)cc6)c5cc4C)C3C2)cn1
InChIInChI=1S/C26H29FN6O2S/c1-3-9-30-16-23(14-28-30)36(34,35)31-15-19-8-10-32(26(19)17-31)24-12-20-13-29-33(25(20)11-18(24)2)22-6-4-21(27)5-7-22/h4-7,11-14,16,19,26H,3,8-10,15,17H2,1-2H3
InChIKeyVTXBVACMIYOFLL-UHFFFAOYSA-N
MW508.62 g/mol
LogP3.98
Rot. Bonds6

About 1-(4-fluorophenyl)-6-methyl-5-[5-(1-propylpyrazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]indazole

1-(4-fluorophenyl)-6-methyl-5-[5-(1-propylpyrazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]indazole (PubChem CID 166916265) has the molecular formula C26H29FN6O2S and a molecular weight of 508.62 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-methyl-5-[5-(1-propylpyrazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]indazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-methyl-5-[5-(1-propylpyrazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]indazole
PubChem CID166916265
Molecular FormulaC26H29FN6O2S
Molecular Weight508.62 g/mol
Exact Mass508.21
IUPAC Name1-(4-fluorophenyl)-6-methyl-5-[5-(1-propylpyrazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]indazole
SMILESCCCn1cc(S(=O)(=O)N2CC3CCN(c4cc5cnn(-c6ccc(F)cc6)c5cc4C)C3C2)cn1
InChIInChI=1S/C26H29FN6O2S/c1-3-9-30-16-23(14-28-30)36(34,35)31-15-19-8-10-32(26(19)17-31)24-12-20-13-29-33(25(20)11-18(24)2)22-6-4-21(27)5-7-22/h4-7,11-14,16,19,26H,3,8-10,15,17H2,1-2H3
InChIKeyVTXBVACMIYOFLL-UHFFFAOYSA-N
XLogP3.98
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 ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3-methylpiperazin-1-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 174232051
N-[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-methylpyrrolidin-3-yl]-1-propylpyrazole-4-sulfonamide
CID 166917285
5-[(3aS,5S,6aR)-5-methoxy-5-phenyl-2-(1-propylpyrazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 168961373
N-[(3R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-3-yl]-1-methylpyrazole-4-sulfonamide
CID 167337299
1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-N-methylpyrrolidine-3-sulfonamide
CID 163977915
5-[7,7-difluoro-3-(1-propylpyrazol-4-yl)sulfonyl-3-azabicyclo[4.1.0]heptan-6-yl]-1-(4-fluorophenyl)-6-methylindole
CID 168865988
(3aR,5S,6S,7aS)-2-(1-propylpyrazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
CID 56899644
1-(4-fluorophenyl)-6-methyl-5-[1-(1-propylpyrazol-4-yl)sulfanylpiperidin-4-yl]indazole
CID 166916695
1-(4-fluorophenyl)-6-methyl-5-[4-(1-propylpyrazol-4-yl)sulfonyl-4,7-diazaspiro[2.5]octan-7-yl]benzotriazole
CID 167337384
1-(4-fluorophenyl)-7-methyl-5-[4-(1-propylpyrazol-4-yl)sulfonyl-4,7-diazaspiro[2.5]octan-7-yl]indazole
CID 166916231
1-(4-fluorophenyl)-5-[(3R)-3-methyl-4-[1-(2-methylpropyl)pyrazol-4-yl]sulfonylpiperazin-1-yl]indazole
CID 166917314
N-[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]piperidin-4-yl]methanesulfonamide
CID 166916424

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[5-(1-propylpyrazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]indazole?
The IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[5-(1-propylpyrazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]indazole (CID 166916265) is 1-(4-fluorophenyl)-6-methyl-5-[5-(1-propylpyrazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]indazole.
What is the SMILES notation for 1-(4-fluorophenyl)-6-methyl-5-[5-(1-propylpyrazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]indazole?
The canonical SMILES for 1-(4-fluorophenyl)-6-methyl-5-[5-(1-propylpyrazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]indazole is CCCn1cc(S(=O)(=O)N2CC3CCN(c4cc5cnn(-c6ccc(F)cc6)c5cc4C)C3C2)cn1.
What is the InChIKey of 1-(4-fluorophenyl)-6-methyl-5-[5-(1-propylpyrazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]indazole?
The InChIKey is VTXBVACMIYOFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O2S/c1-3-9-30-16-23(14-28-30)36(34,35)31-15-19-8-10-32(26(19)17-31)24-12-20-13-29-33(25(20)11-18(24)2)22-6-4-21(27)5-7-22/h4-7,11-14,16,19,26H,3,8-10,15,17H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-6-methyl-5-[5-(1-propylpyrazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]indazole?
1-(4-fluorophenyl)-6-methyl-5-[5-(1-propylpyrazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]indazole has a molecular weight of 508.62 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-6-methyl-5-[5-(1-propylpyrazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]indazole is sourced from PubChem (CID 166916265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).