(2S)-2-(4-bromophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-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

C52H64BrClF4N10O3 — CID 158529741

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[d]pyrimidin-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
SMILESC[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)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Br)cc4)[C@@H]4CCC(C)(C)N4)CC3)c21
InChIInChI=1S/C26H33BrFN5O.C26H31ClF3N5O2/c1-16-14-19(28)23-21(16)24(30-15-29-23)32-10-12-33(13-11-32)25(34)22(17-4-6-18(27)7-5-17)20-8-9-26(2,3)31-20;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/h4-7,15-16,19-20,22,31H,8-14H2,1-3H3;4-7,15-16,19-20,22,36H,2-3,8-14H2,1H3/t16-,19+,20+,22+;16-,19+,20-,22+/m11/s1
InChIKeyHNFIXEKIIZQGLW-PESYAEIPSA-N
MW1068.50 g/mol
LogP8.85
Rot. Bonds9

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[d]pyrimidin-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-bromophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-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 (PubChem CID 158529741) has the molecular formula C52H64BrClF4N10O3 and a molecular weight of 1068.50 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[d]pyrimidin-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.

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[d]pyrimidin-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
PubChem CID158529741
Molecular FormulaC52H64BrClF4N10O3
Molecular Weight1068.50 g/mol
Exact Mass1066.40
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[d]pyrimidin-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
SMILESC[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)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Br)cc4)[C@@H]4CCC(C)(C)N4)CC3)c21
InChIInChI=1S/C26H33BrFN5O.C26H31ClF3N5O2/c1-16-14-19(28)23-21(16)24(30-15-29-23)32-10-12-33(13-11-32)25(34)22(17-4-6-18(27)7-5-17)20-8-9-26(2,3)31-20;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/h4-7,15-16,19-20,22,31H,8-14H2,1-3H3;4-7,15-16,19-20,22,36H,2-3,8-14H2,1H3/t16-,19+,20+,22+;16-,19+,20-,22+/m11/s1
InChIKeyHNFIXEKIIZQGLW-PESYAEIPSA-N
XLogP8.85
TPSA134.16 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001068.50
LogP ≤ 58.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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[d]pyrimidin-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 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[d]pyrimidin-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?
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[d]pyrimidin-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 (CID 158529741) 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[d]pyrimidin-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.
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[d]pyrimidin-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?
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[d]pyrimidin-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 is 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)c2ncnc(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[d]pyrimidin-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?
The InChIKey is HNFIXEKIIZQGLW-PESYAEIPSA-N. The full InChI is InChI=1S/C26H33BrFN5O.C26H31ClF3N5O2/c1-16-14-19(28)23-21(16)24(30-15-29-23)32-10-12-33(13-11-32)25(34)22(17-4-6-18(27)7-5-17)20-8-9-26(2,3)31-20;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/h4-7,15-16,19-20,22,31H,8-14H2,1-3H3;4-7,15-16,19-20,22,36H,2-3,8-14H2,1H3/t16-,19+,20+,22+;16-,19+,20-,22+/m11/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[d]pyrimidin-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-bromophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-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 has a molecular weight of 1068.50 g/mol, XLogP of 8.85, 9 rotatable bonds, 2 hydrogen bond donors, and 11 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[d]pyrimidin-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 is sourced from PubChem (CID 158529741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).