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

C26H33ClFN5O — CID 143740217

IUPAC(2S)-2-(4-chlorophenyl)-2-[1-(2-fluoroethyl)pyrrolidin-2-yl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESC[C@@H]1CCc2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)C4CCCN4CCF)CC3)c21
InChIInChI=1S/C26H33ClFN5O/c1-18-4-9-21-23(18)25(30-17-29-21)32-13-15-33(16-14-32)26(34)24(19-5-7-20(27)8-6-19)22-3-2-11-31(22)12-10-28/h5-8,17-18,22,24H,2-4,9-16H2,1H3/t18-,22?,24+/m1/s1
InChIKeyKHAIVHYNCMNHHF-QZNFLZPFSA-N
MW486.04 g/mol
LogP4.05
Rot. Bonds6

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

(2S)-2-(4-chlorophenyl)-2-[1-(2-fluoroethyl)pyrrolidin-2-yl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 143740217) has the molecular formula C26H33ClFN5O and a molecular weight of 486.04 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-2-[1-(2-fluoroethyl)pyrrolidin-2-yl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-2-[1-(2-fluoroethyl)pyrrolidin-2-yl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID143740217
Molecular FormulaC26H33ClFN5O
Molecular Weight486.04 g/mol
Exact Mass485.24
IUPAC Name(2S)-2-(4-chlorophenyl)-2-[1-(2-fluoroethyl)pyrrolidin-2-yl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESC[C@@H]1CCc2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)C4CCCN4CCF)CC3)c21
InChIInChI=1S/C26H33ClFN5O/c1-18-4-9-21-23(18)25(30-17-29-21)32-13-15-33(16-14-32)26(34)24(19-5-7-20(27)8-6-19)22-3-2-11-31(22)12-10-28/h5-8,17-18,22,24H,2-4,9-16H2,1H3/t18-,22?,24+/m1/s1
InChIKeyKHAIVHYNCMNHHF-QZNFLZPFSA-N
XLogP4.05
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.04
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(4-chlorophenyl)-2-[1-(2-fluoroethyl)pyrrolidin-2-yl]-1-[4-[(5R)-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-[1-(2-fluoroethyl)pyrrolidin-2-yl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of (2S)-2-(4-chlorophenyl)-2-[1-(2-fluoroethyl)pyrrolidin-2-yl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 143740217) is (2S)-2-(4-chlorophenyl)-2-[1-(2-fluoroethyl)pyrrolidin-2-yl]-1-[4-[(5R)-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-[1-(2-fluoroethyl)pyrrolidin-2-yl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-2-[1-(2-fluoroethyl)pyrrolidin-2-yl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone is C[C@@H]1CCc2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)C4CCCN4CCF)CC3)c21.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-2-[1-(2-fluoroethyl)pyrrolidin-2-yl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is KHAIVHYNCMNHHF-QZNFLZPFSA-N. The full InChI is InChI=1S/C26H33ClFN5O/c1-18-4-9-21-23(18)25(30-17-29-21)32-13-15-33(16-14-32)26(34)24(19-5-7-20(27)8-6-19)22-3-2-11-31(22)12-10-28/h5-8,17-18,22,24H,2-4,9-16H2,1H3/t18-,22?,24+/m1/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-2-[1-(2-fluoroethyl)pyrrolidin-2-yl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
(2S)-2-(4-chlorophenyl)-2-[1-(2-fluoroethyl)pyrrolidin-2-yl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 486.04 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-2-[1-(2-fluoroethyl)pyrrolidin-2-yl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 143740217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).