ethyl 6-[4-[(3E)-6-chloro-6-fluoro-4-(1-methylbenzimidazol-2-yl)hexa-1,3-dien-2-yl]piperazin-1-yl]pyridine-3-carboxylate

C26H29ClFN5O2 — CID 138515774

IUPACethyl 6-[4-[(3E)-6-chloro-6-fluoro-4-(1-methylbenzimidazol-2-yl)hexa-1,3-dien-2-yl]piperazin-1-yl]pyridine-3-carboxylate
SMILESC=C(/C=C(\CC(F)Cl)c1nc2ccccc2n1C)N1CCN(c2ccc(C(=O)OCC)cn2)CC1
InChIInChI=1S/C26H29ClFN5O2/c1-4-35-26(34)19-9-10-24(29-17-19)33-13-11-32(12-14-33)18(2)15-20(16-23(27)28)25-30-21-7-5-6-8-22(21)31(25)3/h5-10,15,17,23H,2,4,11-14,16H2,1,3H3/b20-15+
InChIKeyCOMJQELLLGNYTC-HMMYKYKNSA-N
MW498.00 g/mol
LogP4.79
Rot. Bonds8

About ethyl 6-[4-[(3E)-6-chloro-6-fluoro-4-(1-methylbenzimidazol-2-yl)hexa-1,3-dien-2-yl]piperazin-1-yl]pyridine-3-carboxylate

ethyl 6-[4-[(3E)-6-chloro-6-fluoro-4-(1-methylbenzimidazol-2-yl)hexa-1,3-dien-2-yl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 138515774) has the molecular formula C26H29ClFN5O2 and a molecular weight of 498.00 g/mol. Its IUPAC name is ethyl 6-[4-[(3E)-6-chloro-6-fluoro-4-(1-methylbenzimidazol-2-yl)hexa-1,3-dien-2-yl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[(3E)-6-chloro-6-fluoro-4-(1-methylbenzimidazol-2-yl)hexa-1,3-dien-2-yl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID138515774
Molecular FormulaC26H29ClFN5O2
Molecular Weight498.00 g/mol
Exact Mass497.20
IUPAC Nameethyl 6-[4-[(3E)-6-chloro-6-fluoro-4-(1-methylbenzimidazol-2-yl)hexa-1,3-dien-2-yl]piperazin-1-yl]pyridine-3-carboxylate
SMILESC=C(/C=C(\CC(F)Cl)c1nc2ccccc2n1C)N1CCN(c2ccc(C(=O)OCC)cn2)CC1
InChIInChI=1S/C26H29ClFN5O2/c1-4-35-26(34)19-9-10-24(29-17-19)33-13-11-32(12-14-33)18(2)15-20(16-23(27)28)25-30-21-7-5-6-8-22(21)31(25)3/h5-10,15,17,23H,2,4,11-14,16H2,1,3H3/b20-15+
InChIKeyCOMJQELLLGNYTC-HMMYKYKNSA-N
XLogP4.79
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.00
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[(3E)-6-chloro-6-fluoro-4-(1-methylbenzimidazol-2-yl)hexa-1,3-dien-2-yl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[(3E)-6-chloro-6-fluoro-4-(1-methylbenzimidazol-2-yl)hexa-1,3-dien-2-yl]piperazin-1-yl]pyridine-3-carboxylate (CID 138515774) is ethyl 6-[4-[(3E)-6-chloro-6-fluoro-4-(1-methylbenzimidazol-2-yl)hexa-1,3-dien-2-yl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[(3E)-6-chloro-6-fluoro-4-(1-methylbenzimidazol-2-yl)hexa-1,3-dien-2-yl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[(3E)-6-chloro-6-fluoro-4-(1-methylbenzimidazol-2-yl)hexa-1,3-dien-2-yl]piperazin-1-yl]pyridine-3-carboxylate is C=C(/C=C(\CC(F)Cl)c1nc2ccccc2n1C)N1CCN(c2ccc(C(=O)OCC)cn2)CC1.
What is the InChIKey of ethyl 6-[4-[(3E)-6-chloro-6-fluoro-4-(1-methylbenzimidazol-2-yl)hexa-1,3-dien-2-yl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is COMJQELLLGNYTC-HMMYKYKNSA-N. The full InChI is InChI=1S/C26H29ClFN5O2/c1-4-35-26(34)19-9-10-24(29-17-19)33-13-11-32(12-14-33)18(2)15-20(16-23(27)28)25-30-21-7-5-6-8-22(21)31(25)3/h5-10,15,17,23H,2,4,11-14,16H2,1,3H3/b20-15+.
What are the key properties of ethyl 6-[4-[(3E)-6-chloro-6-fluoro-4-(1-methylbenzimidazol-2-yl)hexa-1,3-dien-2-yl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-[(3E)-6-chloro-6-fluoro-4-(1-methylbenzimidazol-2-yl)hexa-1,3-dien-2-yl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 498.00 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[(3E)-6-chloro-6-fluoro-4-(1-methylbenzimidazol-2-yl)hexa-1,3-dien-2-yl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 138515774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).