2-[[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-1,3-thiazole

C28H29FN6O2S2 — CID 166917298

IUPAC2-[[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-1,3-thiazole
SMILESCCCn1cc(S(=O)(=O)N2CCC(Cc3nccs3)(c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C2)cn1
InChIInChI=1S/C28H29FN6O2S2/c1-3-10-33-18-24(17-31-33)39(36,37)34-11-8-28(19-34,15-27-30-9-12-38-27)25-14-21-16-32-35(26(21)13-20(25)2)23-6-4-22(29)5-7-23/h4-7,9,12-14,16-18H,3,8,10-11,15,19H2,1-2H3
InChIKeyVPIUMIFORIVSSB-UHFFFAOYSA-N
MW564.71 g/mol
LogP5.11
Rot. Bonds8

About 2-[[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-1,3-thiazole

2-[[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-1,3-thiazole (PubChem CID 166917298) has the molecular formula C28H29FN6O2S2 and a molecular weight of 564.71 g/mol. Its IUPAC name is 2-[[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-1,3-thiazole
PubChem CID166917298
Molecular FormulaC28H29FN6O2S2
Molecular Weight564.71 g/mol
Exact Mass564.18
IUPAC Name2-[[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-1,3-thiazole
SMILESCCCn1cc(S(=O)(=O)N2CCC(Cc3nccs3)(c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C2)cn1
InChIInChI=1S/C28H29FN6O2S2/c1-3-10-33-18-24(17-31-33)39(36,37)34-11-8-28(19-34,15-27-30-9-12-38-27)25-14-21-16-32-35(26(21)13-20(25)2)23-6-4-22(29)5-7-23/h4-7,9,12-14,16-18H,3,8,10-11,15,19H2,1-2H3
InChIKeyVPIUMIFORIVSSB-UHFFFAOYSA-N
XLogP5.11
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.71
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-1,3-thiazole (CID 166917298) is 2-[[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-1,3-thiazole is CCCn1cc(S(=O)(=O)N2CCC(Cc3nccs3)(c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C2)cn1.
What is the InChIKey of 2-[[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-1,3-thiazole?
The InChIKey is VPIUMIFORIVSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O2S2/c1-3-10-33-18-24(17-31-33)39(36,37)34-11-8-28(19-34,15-27-30-9-12-38-27)25-14-21-16-32-35(26(21)13-20(25)2)23-6-4-22(29)5-7-23/h4-7,9,12-14,16-18H,3,8,10-11,15,19H2,1-2H3.
What are the key properties of 2-[[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-1,3-thiazole?
2-[[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-1,3-thiazole has a molecular weight of 564.71 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 166917298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).