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

C26H29F4N5O4 — CID 66845335

IUPAC2-[(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
SMILESC[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(C(F)(F)F)c(F)c4)C4CCCN4C(=O)O)CC3)c21
InChIInChI=1S/C26H29F4N5O4/c1-14-11-19(36)22-20(14)23(32-13-31-22)33-7-9-34(10-8-33)24(37)21(18-3-2-6-35(18)25(38)39)15-4-5-16(17(27)12-15)26(28,29)30/h4-5,12-14,18-19,21,36H,2-3,6-11H2,1H3,(H,38,39)/t14-,18?,19-,21+/m1/s1
InChIKeyGWJYLRLSJSSXDO-RPBDVVPJSA-N
MW551.54 g/mol
LogP3.75
Rot. Bonds4

About 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

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 (PubChem CID 66845335) has the molecular formula C26H29F4N5O4 and a molecular weight of 551.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID66845335
Molecular FormulaC26H29F4N5O4
Molecular Weight551.54 g/mol
Exact Mass551.22
IUPAC Name2-[(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
SMILESC[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(C(F)(F)F)c(F)c4)C4CCCN4C(=O)O)CC3)c21
InChIInChI=1S/C26H29F4N5O4/c1-14-11-19(36)22-20(14)23(32-13-31-22)33-7-9-34(10-8-33)24(37)21(18-3-2-6-35(18)25(38)39)15-4-5-16(17(27)12-15)26(28,29)30/h4-5,12-14,18-19,21,36H,2-3,6-11H2,1H3,(H,38,39)/t14-,18?,19-,21+/m1/s1
InChIKeyGWJYLRLSJSSXDO-RPBDVVPJSA-N
XLogP3.75
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.54
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(C(F)(F)F)c(F)c4)C4CCCN4C(=O)O)CC3)c21.
What is the InChIKey of 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?
The InChIKey is GWJYLRLSJSSXDO-RPBDVVPJSA-N. The full InChI is InChI=1S/C26H29F4N5O4/c1-14-11-19(36)22-20(14)23(32-13-31-22)33-7-9-34(10-8-33)24(37)21(18-3-2-6-35(18)25(38)39)15-4-5-16(17(27)12-15)26(28,29)30/h4-5,12-14,18-19,21,36H,2-3,6-11H2,1H3,(H,38,39)/t14-,18?,19-,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 551.54 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66845335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).