(2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(4-chloro-3-fluorophenyl)-3-(2-methylpropylamino)propan-1-one

C26H37ClFN5O — CID 70308835

IUPAC(2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(4-chloro-3-fluorophenyl)-3-(2-methylpropylamino)propan-1-one
SMILESC=C/N=C(/C1=C(N)CC[C@H]1C)N1CCN(C(=O)[C@H](CNCC(C)C)c2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C26H37ClFN5O/c1-5-31-25(24-18(4)6-9-23(24)29)32-10-12-33(13-11-32)26(34)20(16-30-15-17(2)3)19-7-8-21(27)22(28)14-19/h5,7-8,14,17-18,20,30H,1,6,9-13,15-16,29H2,2-4H3/b31-25-/t18-,20-/m1/s1
InChIKeyUBQXKQJJPCDHGY-YYAFHENCSA-N
MW490.07 g/mol
LogP4.14
Rot. Bonds8

About (2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(4-chloro-3-fluorophenyl)-3-(2-methylpropylamino)propan-1-one

(2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(4-chloro-3-fluorophenyl)-3-(2-methylpropylamino)propan-1-one (PubChem CID 70308835) has the molecular formula C26H37ClFN5O and a molecular weight of 490.07 g/mol. Its IUPAC name is (2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(4-chloro-3-fluorophenyl)-3-(2-methylpropylamino)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(4-chloro-3-fluorophenyl)-3-(2-methylpropylamino)propan-1-one
PubChem CID70308835
Molecular FormulaC26H37ClFN5O
Molecular Weight490.07 g/mol
Exact Mass489.27
IUPAC Name(2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(4-chloro-3-fluorophenyl)-3-(2-methylpropylamino)propan-1-one
SMILESC=C/N=C(/C1=C(N)CC[C@H]1C)N1CCN(C(=O)[C@H](CNCC(C)C)c2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C26H37ClFN5O/c1-5-31-25(24-18(4)6-9-23(24)29)32-10-12-33(13-11-32)26(34)20(16-30-15-17(2)3)19-7-8-21(27)22(28)14-19/h5,7-8,14,17-18,20,30H,1,6,9-13,15-16,29H2,2-4H3/b31-25-/t18-,20-/m1/s1
InChIKeyUBQXKQJJPCDHGY-YYAFHENCSA-N
XLogP4.14
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.07
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(4-chloro-3-fluorophenyl)-3-(2-methylpropylamino)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(4-chloro-3-fluorophenyl)-3-(2-methylpropylamino)propan-1-one?
The IUPAC name of (2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(4-chloro-3-fluorophenyl)-3-(2-methylpropylamino)propan-1-one (CID 70308835) is (2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(4-chloro-3-fluorophenyl)-3-(2-methylpropylamino)propan-1-one.
What is the SMILES notation for (2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(4-chloro-3-fluorophenyl)-3-(2-methylpropylamino)propan-1-one?
The canonical SMILES for (2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(4-chloro-3-fluorophenyl)-3-(2-methylpropylamino)propan-1-one is C=C/N=C(/C1=C(N)CC[C@H]1C)N1CCN(C(=O)[C@H](CNCC(C)C)c2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of (2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(4-chloro-3-fluorophenyl)-3-(2-methylpropylamino)propan-1-one?
The InChIKey is UBQXKQJJPCDHGY-YYAFHENCSA-N. The full InChI is InChI=1S/C26H37ClFN5O/c1-5-31-25(24-18(4)6-9-23(24)29)32-10-12-33(13-11-32)26(34)20(16-30-15-17(2)3)19-7-8-21(27)22(28)14-19/h5,7-8,14,17-18,20,30H,1,6,9-13,15-16,29H2,2-4H3/b31-25-/t18-,20-/m1/s1.
What are the key properties of (2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(4-chloro-3-fluorophenyl)-3-(2-methylpropylamino)propan-1-one?
(2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(4-chloro-3-fluorophenyl)-3-(2-methylpropylamino)propan-1-one has a molecular weight of 490.07 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(4-chloro-3-fluorophenyl)-3-(2-methylpropylamino)propan-1-one is sourced from PubChem (CID 70308835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).