2-[4-carbamoyl-2-chloro-5-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]-1-methylimidazole-4-sulfonic acid

C26H27ClFN5O5S — CID 173091542

IUPAC2-[4-carbamoyl-2-chloro-5-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]-1-methylimidazole-4-sulfonic acid
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)C=Cc1cc(-c2nc(S(=O)(=O)O)cn2C)c(Cl)cc1C(N)=O
InChIInChI=1S/C26H27ClFN5O5S/c1-16-13-32(14-17-3-6-19(28)7-4-17)9-10-33(16)24(34)8-5-18-11-21(22(27)12-20(18)25(29)35)26-30-23(15-31(26)2)39(36,37)38/h3-8,11-12,15-16H,9-10,13-14H2,1-2H3,(H2,29,35)(H,36,37,38)/t16-/m1/s1
InChIKeyPSLKSZDKVZVLGE-MRXNPFEDSA-N
MW576.05 g/mol
LogP2.97
Rot. Bonds7

About 2-[4-carbamoyl-2-chloro-5-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]-1-methylimidazole-4-sulfonic acid

2-[4-carbamoyl-2-chloro-5-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]-1-methylimidazole-4-sulfonic acid (PubChem CID 173091542) has the molecular formula C26H27ClFN5O5S and a molecular weight of 576.05 g/mol. Its IUPAC name is 2-[4-carbamoyl-2-chloro-5-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]-1-methylimidazole-4-sulfonic acid.

Molecular Properties

Compound Name2-[4-carbamoyl-2-chloro-5-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]-1-methylimidazole-4-sulfonic acid
PubChem CID173091542
Molecular FormulaC26H27ClFN5O5S
Molecular Weight576.05 g/mol
Exact Mass575.14
IUPAC Name2-[4-carbamoyl-2-chloro-5-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]-1-methylimidazole-4-sulfonic acid
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)C=Cc1cc(-c2nc(S(=O)(=O)O)cn2C)c(Cl)cc1C(N)=O
InChIInChI=1S/C26H27ClFN5O5S/c1-16-13-32(14-17-3-6-19(28)7-4-17)9-10-33(16)24(34)8-5-18-11-21(22(27)12-20(18)25(29)35)26-30-23(15-31(26)2)39(36,37)38/h3-8,11-12,15-16H,9-10,13-14H2,1-2H3,(H2,29,35)(H,36,37,38)/t16-/m1/s1
InChIKeyPSLKSZDKVZVLGE-MRXNPFEDSA-N
XLogP2.97
TPSA138.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.05
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[5-chloro-4-fluoro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 68535488
3-(2-bromo-4-chlorophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 90847097
methyl 5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoate
CID 10410466
[5-chloro-2-[3-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea
CID 68535205
3-[4-chloro-2-[(2-methyltetrazol-5-yl)methyl]phenyl]-1-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 154065464
N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide;hydrochloride
CID 91826455
methyl 2-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetate
CID 10456154
5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylbenzamide;hydrochloride
CID 173163781
N-[5-chloro-4-cyano-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 58683718
N-[7-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-6-yl]methanesulfonamide
CID 68537936
(E)-3-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenyl]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 10389231
N-(1-benzylpiperidin-4-yl)-5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 10326055

Frequently Asked Questions

What is the IUPAC name of 2-[4-carbamoyl-2-chloro-5-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]-1-methylimidazole-4-sulfonic acid?
The IUPAC name of 2-[4-carbamoyl-2-chloro-5-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]-1-methylimidazole-4-sulfonic acid (CID 173091542) is 2-[4-carbamoyl-2-chloro-5-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]-1-methylimidazole-4-sulfonic acid.
What is the SMILES notation for 2-[4-carbamoyl-2-chloro-5-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]-1-methylimidazole-4-sulfonic acid?
The canonical SMILES for 2-[4-carbamoyl-2-chloro-5-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]-1-methylimidazole-4-sulfonic acid is C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)C=Cc1cc(-c2nc(S(=O)(=O)O)cn2C)c(Cl)cc1C(N)=O.
What is the InChIKey of 2-[4-carbamoyl-2-chloro-5-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]-1-methylimidazole-4-sulfonic acid?
The InChIKey is PSLKSZDKVZVLGE-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H27ClFN5O5S/c1-16-13-32(14-17-3-6-19(28)7-4-17)9-10-33(16)24(34)8-5-18-11-21(22(27)12-20(18)25(29)35)26-30-23(15-31(26)2)39(36,37)38/h3-8,11-12,15-16H,9-10,13-14H2,1-2H3,(H2,29,35)(H,36,37,38)/t16-/m1/s1.
What are the key properties of 2-[4-carbamoyl-2-chloro-5-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]-1-methylimidazole-4-sulfonic acid?
2-[4-carbamoyl-2-chloro-5-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]-1-methylimidazole-4-sulfonic acid has a molecular weight of 576.05 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-carbamoyl-2-chloro-5-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]-1-methylimidazole-4-sulfonic acid is sourced from PubChem (CID 173091542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).