(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone

C25H29F4N5O2 — CID 25170741

IUPAC(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone
SMILESC[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(C(F)(F)F)c(F)c4)[C@@H]4CCCN4)CC3)c21
InChIInChI=1S/C25H29F4N5O2/c1-14-11-19(35)22-20(14)23(32-13-31-22)33-7-9-34(10-8-33)24(36)21(18-3-2-6-30-18)15-4-5-16(17(26)12-15)25(27,28)29/h4-5,12-14,18-19,21,30,35H,2-3,6-11H2,1H3/t14-,18+,19-,21+/m1/s1
InChIKeyJSPWPZFSOXQLPH-WBHLOVLFSA-N
MW507.53 g/mol
LogP3.36
Rot. Bonds4

About (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone

(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone (PubChem CID 25170741) has the molecular formula C25H29F4N5O2 and a molecular weight of 507.53 g/mol. Its IUPAC name is (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone
PubChem CID25170741
Molecular FormulaC25H29F4N5O2
Molecular Weight507.53 g/mol
Exact Mass507.23
IUPAC Name(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone
SMILESC[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(C(F)(F)F)c(F)c4)[C@@H]4CCCN4)CC3)c21
InChIInChI=1S/C25H29F4N5O2/c1-14-11-19(35)22-20(14)23(32-13-31-22)33-7-9-34(10-8-33)24(36)21(18-3-2-6-30-18)15-4-5-16(17(26)12-15)25(27,28)29/h4-5,12-14,18-19,21,30,35H,2-3,6-11H2,1H3/t14-,18+,19-,21+/m1/s1
InChIKeyJSPWPZFSOXQLPH-WBHLOVLFSA-N
XLogP3.36
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.53
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone with MolForge

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Related Compounds

(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)-pyrrolidin-2-yl]ethanone
CID 25170562
2-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid
CID 66845335
2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 66618158
(2R)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-hydroxypiperidin-1-yl)propan-1-one
CID 59670899
(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylbutan-2-ylamino)propan-1-one
CID 58191078
2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpyrazin-1-yl)propan-1-one
CID 155254934
5-[(1S)-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
CID 66845448
(2S)-2-(5-chlorothiophen-2-yl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone
CID 25172031
(2S)-2-(5-bromothiophen-2-yl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone
CID 25172241
(2S)-2-(5-chlorothiophen-2-yl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone
CID 25172032
(2S)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 25172633
(2S)-3-amino-2-(4-chloro-3-fluorophenyl)-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 67381447

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone?
The IUPAC name of (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone (CID 25170741) is (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone.
What is the SMILES notation for (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone?
The canonical SMILES for (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone is C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(C(F)(F)F)c(F)c4)[C@@H]4CCCN4)CC3)c21.
What is the InChIKey of (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone?
The InChIKey is JSPWPZFSOXQLPH-WBHLOVLFSA-N. The full InChI is InChI=1S/C25H29F4N5O2/c1-14-11-19(35)22-20(14)23(32-13-31-22)33-7-9-34(10-8-33)24(36)21(18-3-2-6-30-18)15-4-5-16(17(26)12-15)25(27,28)29/h4-5,12-14,18-19,21,30,35H,2-3,6-11H2,1H3/t14-,18+,19-,21+/m1/s1.
What are the key properties of (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone?
(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone has a molecular weight of 507.53 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 25170741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).