(2S)-2-(4-chlorophenyl)-2-[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone

C26H32ClF2N5O2 — CID 57411591

IUPAC(2S)-2-(4-chlorophenyl)-2-[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESC[C@@H]1C[C@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCCN4CC(F)F)CC3)c21
InChIInChI=1S/C26H32ClF2N5O2/c1-16-13-20(35)24-22(16)25(31-15-30-24)32-9-11-33(12-10-32)26(36)23(17-4-6-18(27)7-5-17)19-3-2-8-34(19)14-21(28)29/h4-7,15-16,19-21,23,35H,2-3,8-14H2,1H3/t16-,19+,20+,23+/m1/s1
InChIKeyAMNJOBCQNPPENC-LLPLAXKASA-N
MW520.02 g/mol
LogP3.83
Rot. Bonds6

About (2S)-2-(4-chlorophenyl)-2-[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone

(2S)-2-(4-chlorophenyl)-2-[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 57411591) has the molecular formula C26H32ClF2N5O2 and a molecular weight of 520.02 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-2-[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-2-[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID57411591
Molecular FormulaC26H32ClF2N5O2
Molecular Weight520.02 g/mol
Exact Mass519.22
IUPAC Name(2S)-2-(4-chlorophenyl)-2-[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESC[C@@H]1C[C@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCCN4CC(F)F)CC3)c21
InChIInChI=1S/C26H32ClF2N5O2/c1-16-13-20(35)24-22(16)25(31-15-30-24)32-9-11-33(12-10-32)26(36)23(17-4-6-18(27)7-5-17)19-3-2-8-34(19)14-21(28)29/h4-7,15-16,19-21,23,35H,2-3,8-14H2,1H3/t16-,19+,20+,23+/m1/s1
InChIKeyAMNJOBCQNPPENC-LLPLAXKASA-N
XLogP3.83
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.02
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-(4-chlorophenyl)-2-[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-2-[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of (2S)-2-(4-chlorophenyl)-2-[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 57411591) is (2S)-2-(4-chlorophenyl)-2-[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-2-[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-2-[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone is C[C@@H]1C[C@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCCN4CC(F)F)CC3)c21.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-2-[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is AMNJOBCQNPPENC-LLPLAXKASA-N. The full InChI is InChI=1S/C26H32ClF2N5O2/c1-16-13-20(35)24-22(16)25(31-15-30-24)32-9-11-33(12-10-32)26(36)23(17-4-6-18(27)7-5-17)19-3-2-8-34(19)14-21(28)29/h4-7,15-16,19-21,23,35H,2-3,8-14H2,1H3/t16-,19+,20+,23+/m1/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-2-[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
(2S)-2-(4-chlorophenyl)-2-[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 520.02 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-2-[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 57411591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).