1-[(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-methyl-2-pyridinyl)ethanone

C101H90Cl2F5N13O12 — CID 158680246

IUPAC1-[(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-methyl-2-pyridinyl)ethanone
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccccc3Cl)c2F)c2cc(O)c(-c3cnc(C)nc3)cc12.COc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Cc1cccc(-c2ccccc2Cl)c1F.COc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Cc1cccc(C)n1
InChIInChI=1S/C36H31ClF2N4O4.C35H29ClF2N4O4.C30H30FN5O4/c1-20(44)29-18-42(31-14-34(47-3)27(13-28(29)31)23-15-40-21(2)41-16-23)19-35(46)43-17-24(38)12-32(43)33(45)11-22-7-6-9-26(36(22)39)25-8-4-5-10-30(25)37;1-19(43)28-17-41(30-13-32(44)26(12-27(28)30)22-14-39-20(2)40-15-22)18-34(46)42-16-23(37)11-31(42)33(45)10-21-6-5-8-25(35(21)38)24-7-3-4-9-29(24)36;1-17-6-5-7-22(34-17)9-28(38)27-8-21(31)14-36(27)30(39)16-35-15-25(18(2)37)24-10-23(29(40-4)11-26(24)35)20-12-32-19(3)33-13-20/h4-10,13-16,18,24,32H,11-12,17,19H2,1-3H3;3-9,12-15,17,23,31,44H,10-11,16,18H2,1-2H3;5-7,10-13,15,21,27H,8-9,14,16H2,1-4H3/t24-,32+;23-,31+;21-,27+/m111/s1
InChIKeyIFAMKKRGUUDSSR-VNUBGYMRSA-N
MW1843.81 g/mol
LogP17.43
Rot. Bonds25

About 1-[(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-methyl-2-pyridinyl)ethanone

1-[(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-methyl-2-pyridinyl)ethanone (PubChem CID 158680246) has the molecular formula C101H90Cl2F5N13O12 and a molecular weight of 1843.81 g/mol. Its IUPAC name is 1-[(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-methyl-2-pyridinyl)ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-methyl-2-pyridinyl)ethanone
PubChem CID158680246
Molecular FormulaC101H90Cl2F5N13O12
Molecular Weight1843.81 g/mol
Exact Mass1841.61
IUPAC Name1-[(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-methyl-2-pyridinyl)ethanone
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccccc3Cl)c2F)c2cc(O)c(-c3cnc(C)nc3)cc12.COc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Cc1cccc(-c2ccccc2Cl)c1F.COc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Cc1cccc(C)n1
InChIInChI=1S/C36H31ClF2N4O4.C35H29ClF2N4O4.C30H30FN5O4/c1-20(44)29-18-42(31-14-34(47-3)27(13-28(29)31)23-15-40-21(2)41-16-23)19-35(46)43-17-24(38)12-32(43)33(45)11-22-7-6-9-26(36(22)39)25-8-4-5-10-30(25)37;1-19(43)28-17-41(30-13-32(44)26(12-27(28)30)22-14-39-20(2)40-15-22)18-34(46)42-16-23(37)11-31(42)33(45)10-21-6-5-8-25(35(21)38)24-7-3-4-9-29(24)36;1-17-6-5-7-22(34-17)9-28(38)27-8-21(31)14-36(27)30(39)16-35-15-25(18(2)37)24-10-23(29(40-4)11-26(24)35)20-12-32-19(3)33-13-20/h4-10,13-16,18,24,32H,11-12,17,19H2,1-3H3;3-9,12-15,17,23,31,44H,10-11,16,18H2,1-2H3;5-7,10-13,15,21,27H,8-9,14,16H2,1-4H3/t24-,32+;23-,31+;21-,27+/m111/s1
InChIKeyIFAMKKRGUUDSSR-VNUBGYMRSA-N
XLogP17.43
TPSA307.06 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds25
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001843.81
LogP ≤ 517.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Analyze 1-[(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-methyl-2-pyridinyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-methyl-2-pyridinyl)ethanone?
The IUPAC name of 1-[(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-methyl-2-pyridinyl)ethanone (CID 158680246) is 1-[(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-methyl-2-pyridinyl)ethanone.
What is the SMILES notation for 1-[(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-methyl-2-pyridinyl)ethanone?
The canonical SMILES for 1-[(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-methyl-2-pyridinyl)ethanone is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccccc3Cl)c2F)c2cc(O)c(-c3cnc(C)nc3)cc12.COc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Cc1cccc(-c2ccccc2Cl)c1F.COc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Cc1cccc(C)n1.
What is the InChIKey of 1-[(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-methyl-2-pyridinyl)ethanone?
The InChIKey is IFAMKKRGUUDSSR-VNUBGYMRSA-N. The full InChI is InChI=1S/C36H31ClF2N4O4.C35H29ClF2N4O4.C30H30FN5O4/c1-20(44)29-18-42(31-14-34(47-3)27(13-28(29)31)23-15-40-21(2)41-16-23)19-35(46)43-17-24(38)12-32(43)33(45)11-22-7-6-9-26(36(22)39)25-8-4-5-10-30(25)37;1-19(43)28-17-41(30-13-32(44)26(12-27(28)30)22-14-39-20(2)40-15-22)18-34(46)42-16-23(37)11-31(42)33(45)10-21-6-5-8-25(35(21)38)24-7-3-4-9-29(24)36;1-17-6-5-7-22(34-17)9-28(38)27-8-21(31)14-36(27)30(39)16-35-15-25(18(2)37)24-10-23(29(40-4)11-26(24)35)20-12-32-19(3)33-13-20/h4-10,13-16,18,24,32H,11-12,17,19H2,1-3H3;3-9,12-15,17,23,31,44H,10-11,16,18H2,1-2H3;5-7,10-13,15,21,27H,8-9,14,16H2,1-4H3/t24-,32+;23-,31+;21-,27+/m111/s1.
What are the key properties of 1-[(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-methyl-2-pyridinyl)ethanone?
1-[(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-methyl-2-pyridinyl)ethanone has a molecular weight of 1843.81 g/mol, XLogP of 17.43, 25 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;1-[(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-methyl-2-pyridinyl)ethanone is sourced from PubChem (CID 158680246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).