1-[[(5S)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;1-[[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;(4-methylphenyl)-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone

C90H90F4N20O7S3 — CID 158636912

IUPAC1-[[(5S)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;1-[[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;(4-methylphenyl)-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESC[C@H]1CC(Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1ccc(F)cc1.C[C@H]1CC(Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1cccc(F)c1F.Cc1ccc(C(=O)N2CC(Cn3ncc4cc(-c5cn[nH]c5)ccc43)C[C@@H]2C)cc1.O=S(=O)(c1ccccc1F)N1CCC(Cn2ncc3cc(-c4cn[nH]c4)ccc32)CC1
InChIInChI=1S/C24H25N5O.C22H21F2N5O2S.2C22H22FN5O2S/c1-16-3-5-19(6-4-16)24(30)28-14-18(9-17(28)2)15-29-23-8-7-20(10-21(23)13-27-29)22-11-25-26-12-22;1-14-7-15(13-29(14)32(30,31)21-4-2-3-19(23)22(21)24)12-28-20-6-5-16(8-17(20)11-27-28)18-9-25-26-10-18;1-15-8-16(14-28(15)31(29,30)21-5-3-20(23)4-6-21)13-27-22-7-2-17(9-18(22)12-26-27)19-10-24-25-11-19;23-20-3-1-2-4-22(20)31(29,30)27-9-7-16(8-10-27)15-28-21-6-5-17(11-18(21)14-26-28)19-12-24-25-13-19/h3-8,10-13,17-18H,9,14-15H2,1-2H3,(H,25,26);2-6,8-11,14-15H,7,12-13H2,1H3,(H,25,26);2-7,9-12,15-16H,8,13-14H2,1H3,(H,24,25);1-6,11-14,16H,7-10,15H2,(H,24,25)/t17-,18?;14-,15?;15-,16?;/m000./s1
InChIKeyHZWOHCINMLFTSH-BJQUKBIVSA-N
MW1736.04 g/mol
LogP15.42
Rot. Bonds19

About 1-[[(5S)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;1-[[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;(4-methylphenyl)-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone

1-[[(5S)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;1-[[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;(4-methylphenyl)-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 158636912) has the molecular formula C90H90F4N20O7S3 and a molecular weight of 1736.04 g/mol. Its IUPAC name is 1-[[(5S)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;1-[[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;(4-methylphenyl)-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1-[[(5S)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;1-[[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;(4-methylphenyl)-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID158636912
Molecular FormulaC90H90F4N20O7S3
Molecular Weight1736.04 g/mol
Exact Mass1734.64
IUPAC Name1-[[(5S)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;1-[[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;(4-methylphenyl)-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESC[C@H]1CC(Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1ccc(F)cc1.C[C@H]1CC(Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1cccc(F)c1F.Cc1ccc(C(=O)N2CC(Cn3ncc4cc(-c5cn[nH]c5)ccc43)C[C@@H]2C)cc1.O=S(=O)(c1ccccc1F)N1CCC(Cn2ncc3cc(-c4cn[nH]c4)ccc32)CC1
InChIInChI=1S/C24H25N5O.C22H21F2N5O2S.2C22H22FN5O2S/c1-16-3-5-19(6-4-16)24(30)28-14-18(9-17(28)2)15-29-23-8-7-20(10-21(23)13-27-29)22-11-25-26-12-22;1-14-7-15(13-29(14)32(30,31)21-4-2-3-19(23)22(21)24)12-28-20-6-5-16(8-17(20)11-27-28)18-9-25-26-10-18;1-15-8-16(14-28(15)31(29,30)21-5-3-20(23)4-6-21)13-27-22-7-2-17(9-18(22)12-26-27)19-10-24-25-11-19;23-20-3-1-2-4-22(20)31(29,30)27-9-7-16(8-10-27)15-28-21-6-5-17(11-18(21)14-26-28)19-12-24-25-13-19/h3-8,10-13,17-18H,9,14-15H2,1-2H3,(H,25,26);2-6,8-11,14-15H,7,12-13H2,1H3,(H,25,26);2-7,9-12,15-16H,8,13-14H2,1H3,(H,24,25);1-6,11-14,16H,7-10,15H2,(H,24,25)/t17-,18?;14-,15?;15-,16?;/m000./s1
InChIKeyHZWOHCINMLFTSH-BJQUKBIVSA-N
XLogP15.42
TPSA318.45 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001736.04
LogP ≤ 515.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze 1-[[(5S)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;1-[[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;(4-methylphenyl)-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(5S)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;1-[[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;(4-methylphenyl)-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of 1-[[(5S)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;1-[[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;(4-methylphenyl)-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone (CID 158636912) is 1-[[(5S)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;1-[[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;(4-methylphenyl)-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for 1-[[(5S)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;1-[[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;(4-methylphenyl)-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for 1-[[(5S)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;1-[[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;(4-methylphenyl)-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone is C[C@H]1CC(Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1ccc(F)cc1.C[C@H]1CC(Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1cccc(F)c1F.Cc1ccc(C(=O)N2CC(Cn3ncc4cc(-c5cn[nH]c5)ccc43)C[C@@H]2C)cc1.O=S(=O)(c1ccccc1F)N1CCC(Cn2ncc3cc(-c4cn[nH]c4)ccc32)CC1.
What is the InChIKey of 1-[[(5S)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;1-[[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;(4-methylphenyl)-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is HZWOHCINMLFTSH-BJQUKBIVSA-N. The full InChI is InChI=1S/C24H25N5O.C22H21F2N5O2S.2C22H22FN5O2S/c1-16-3-5-19(6-4-16)24(30)28-14-18(9-17(28)2)15-29-23-8-7-20(10-21(23)13-27-29)22-11-25-26-12-22;1-14-7-15(13-29(14)32(30,31)21-4-2-3-19(23)22(21)24)12-28-20-6-5-16(8-17(20)11-27-28)18-9-25-26-10-18;1-15-8-16(14-28(15)31(29,30)21-5-3-20(23)4-6-21)13-27-22-7-2-17(9-18(22)12-26-27)19-10-24-25-11-19;23-20-3-1-2-4-22(20)31(29,30)27-9-7-16(8-10-27)15-28-21-6-5-17(11-18(21)14-26-28)19-12-24-25-13-19/h3-8,10-13,17-18H,9,14-15H2,1-2H3,(H,25,26);2-6,8-11,14-15H,7,12-13H2,1H3,(H,25,26);2-7,9-12,15-16H,8,13-14H2,1H3,(H,24,25);1-6,11-14,16H,7-10,15H2,(H,24,25)/t17-,18?;14-,15?;15-,16?;/m000./s1.
What are the key properties of 1-[[(5S)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;1-[[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;(4-methylphenyl)-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
1-[[(5S)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;1-[[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;(4-methylphenyl)-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 1736.04 g/mol, XLogP of 15.42, 19 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5S)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;1-[[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)indazole;(4-methylphenyl)-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 158636912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).