(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

C53H65BrClF4N9O3 — CID 159844081

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
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)c2nccc(N3CCN(C(=O)[C@@H](c4ccc(Br)cc4)[C@@H]4CCC(C)(C)N4)CC3)c21
InChIInChI=1S/C27H34BrFN4O.C26H31ClF3N5O2/c1-17-16-20(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/h4-7,9,11,17,20-21,24,31H,8,10,12-16H2,1-3H3;4-7,15-16,19-20,22,36H,2-3,8-14H2,1H3/t17-,20+,21+,24+;16-,19+,20-,22+/m11/s1
InChIKeyNPBKPIFSOUYVRD-GHQKPAKHSA-N
MW1067.51 g/mol
LogP9.45
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[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-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 (PubChem CID 159844081) has the molecular formula C53H65BrClF4N9O3 and a molecular weight of 1067.51 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.

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
PubChem CID159844081
Molecular FormulaC53H65BrClF4N9O3
Molecular Weight1067.51 g/mol
Exact Mass1065.40
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[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
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)c2nccc(N3CCN(C(=O)[C@@H](c4ccc(Br)cc4)[C@@H]4CCC(C)(C)N4)CC3)c21
InChIInChI=1S/C27H34BrFN4O.C26H31ClF3N5O2/c1-17-16-20(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/h4-7,9,11,17,20-21,24,31H,8,10,12-16H2,1-3H3;4-7,15-16,19-20,22,36H,2-3,8-14H2,1H3/t17-,20+,21+,24+;16-,19+,20-,22+/m11/s1
InChIKeyNPBKPIFSOUYVRD-GHQKPAKHSA-N
XLogP9.45
TPSA121.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001067.51
LogP ≤ 59.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 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?
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 (CID 159844081) 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.
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?
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 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)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?
The InChIKey is NPBKPIFSOUYVRD-GHQKPAKHSA-N. The full InChI is InChI=1S/C27H34BrFN4O.C26H31ClF3N5O2/c1-17-16-20(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/h4-7,9,11,17,20-21,24,31H,8,10,12-16H2,1-3H3;4-7,15-16,19-20,22,36H,2-3,8-14H2,1H3/t17-,20+,21+,24+;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[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-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 has a molecular weight of 1067.51 g/mol, XLogP of 9.45, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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 is sourced from PubChem (CID 159844081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).