(2S)-2-(4-bromophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-cyclopropylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-methylpyrrolidin-2-yl]ethanone

C81H102BrClF4N14O5 — CID 161207241

IUPAC(2S)-2-(4-bromophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-cyclopropylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-methylpyrrolidin-2-yl]ethanone
SMILESC[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(C5CC5)cc4)[C@@H]4CCCN4C)CC3)c21.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCCN4CC(F)(F)F)CC3)c21.C[C@@H]1C[C@H](F)c2nccc(N3CCN(C(=O)[C@@H](c4ccc(Br)cc4)[C@@H]4CCC(C)(C)N4)CC3)c21
InChIInChI=1S/C28H37N5O2.C27H34BrFN4O.C26H31ClF3N5O2/c1-18-16-23(34)26-24(18)27(30-17-29-26)32-12-14-33(15-13-32)28(35)25(22-4-3-11-31(22)2)21-9-7-20(8-10-21)19-5-6-19;1-17-16-20(29)25-23(17)22(9-11-30-25)32-12-14-33(15-13-32)26(34)24(18-4-6-19(28)7-5-18)21-8-10-27(2,3)31-21;1-16-13-20(36)23-21(16)24(32-15-31-23)33-9-11-34(12-10-33)25(37)22(17-4-6-18(27)7-5-17)19-3-2-8-35(19)14-26(28,29)30/h7-10,17-19,22-23,25,34H,3-6,11-16H2,1-2H3;4-7,9,11,17,20-21,24,31H,8,10,12-16H2,1-3H3;4-7,15-16,19-20,22,36H,2-3,8-14H2,1H3/t18-,22+,23-,25+;17-,20+,21+,24+;16-,19+,20-,22+/m111/s1
InChIKeyUVTOQUAZORHKNX-XGMPEIEQSA-N
MW1543.15 g/mol
LogP12.88
Rot. Bonds14

About (2S)-2-(4-bromophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-cyclopropylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-methylpyrrolidin-2-yl]ethanone

(2S)-2-(4-bromophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-cyclopropylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-methylpyrrolidin-2-yl]ethanone (PubChem CID 161207241) has the molecular formula C81H102BrClF4N14O5 and a molecular weight of 1543.15 g/mol. Its IUPAC name is (2S)-2-(4-bromophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-cyclopropylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-methylpyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name(2S)-2-(4-bromophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-cyclopropylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-methylpyrrolidin-2-yl]ethanone
PubChem CID161207241
Molecular FormulaC81H102BrClF4N14O5
Molecular Weight1543.15 g/mol
Exact Mass1540.70
IUPAC Name(2S)-2-(4-bromophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-cyclopropylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-methylpyrrolidin-2-yl]ethanone
SMILESC[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(C5CC5)cc4)[C@@H]4CCCN4C)CC3)c21.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCCN4CC(F)(F)F)CC3)c21.C[C@@H]1C[C@H](F)c2nccc(N3CCN(C(=O)[C@@H](c4ccc(Br)cc4)[C@@H]4CCC(C)(C)N4)CC3)c21
InChIInChI=1S/C28H37N5O2.C27H34BrFN4O.C26H31ClF3N5O2/c1-18-16-23(34)26-24(18)27(30-17-29-26)32-12-14-33(15-13-32)28(35)25(22-4-3-11-31(22)2)21-9-7-20(8-10-21)19-5-6-19;1-17-16-20(29)25-23(17)22(9-11-30-25)32-12-14-33(15-13-32)26(34)24(18-4-6-19(28)7-5-18)21-8-10-27(2,3)31-21;1-16-13-20(36)23-21(16)24(32-15-31-23)33-9-11-34(12-10-33)25(37)22(17-4-6-18(27)7-5-17)19-3-2-8-35(19)14-26(28,29)30/h7-10,17-19,22-23,25,34H,3-6,11-16H2,1-2H3;4-7,9,11,17,20-21,24,31H,8,10,12-16H2,1-3H3;4-7,15-16,19-20,22,36H,2-3,8-14H2,1H3/t18-,22+,23-,25+;17-,20+,21+,24+;16-,19+,20-,22+/m111/s1
InChIKeyUVTOQUAZORHKNX-XGMPEIEQSA-N
XLogP12.88
TPSA194.07 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001543.15
LogP ≤ 512.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze (2S)-2-(4-bromophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-cyclopropylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-methylpyrrolidin-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-cyclopropylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-methylpyrrolidin-2-yl]ethanone?
The IUPAC name of (2S)-2-(4-bromophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-cyclopropylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-methylpyrrolidin-2-yl]ethanone (CID 161207241) is (2S)-2-(4-bromophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-cyclopropylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-methylpyrrolidin-2-yl]ethanone.
What is the SMILES notation for (2S)-2-(4-bromophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-cyclopropylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-methylpyrrolidin-2-yl]ethanone?
The canonical SMILES for (2S)-2-(4-bromophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-cyclopropylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-methylpyrrolidin-2-yl]ethanone is C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(C5CC5)cc4)[C@@H]4CCCN4C)CC3)c21.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCCN4CC(F)(F)F)CC3)c21.C[C@@H]1C[C@H](F)c2nccc(N3CCN(C(=O)[C@@H](c4ccc(Br)cc4)[C@@H]4CCC(C)(C)N4)CC3)c21.
What is the InChIKey of (2S)-2-(4-bromophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-cyclopropylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-methylpyrrolidin-2-yl]ethanone?
The InChIKey is UVTOQUAZORHKNX-XGMPEIEQSA-N. The full InChI is InChI=1S/C28H37N5O2.C27H34BrFN4O.C26H31ClF3N5O2/c1-18-16-23(34)26-24(18)27(30-17-29-26)32-12-14-33(15-13-32)28(35)25(22-4-3-11-31(22)2)21-9-7-20(8-10-21)19-5-6-19;1-17-16-20(29)25-23(17)22(9-11-30-25)32-12-14-33(15-13-32)26(34)24(18-4-6-19(28)7-5-18)21-8-10-27(2,3)31-21;1-16-13-20(36)23-21(16)24(32-15-31-23)33-9-11-34(12-10-33)25(37)22(17-4-6-18(27)7-5-17)19-3-2-8-35(19)14-26(28,29)30/h7-10,17-19,22-23,25,34H,3-6,11-16H2,1-2H3;4-7,9,11,17,20-21,24,31H,8,10,12-16H2,1-3H3;4-7,15-16,19-20,22,36H,2-3,8-14H2,1H3/t18-,22+,23-,25+;17-,20+,21+,24+;16-,19+,20-,22+/m111/s1.
What are the key properties of (2S)-2-(4-bromophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-cyclopropylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-methylpyrrolidin-2-yl]ethanone?
(2S)-2-(4-bromophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-cyclopropylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-methylpyrrolidin-2-yl]ethanone has a molecular weight of 1543.15 g/mol, XLogP of 12.88, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-cyclopropylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-methylpyrrolidin-2-yl]ethanone is sourced from PubChem (CID 161207241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).